Molecule SMILES: CCCC1(O)C2CC1C2
Rotational constants A, B, C (GHz): 3.37502, 1.02771, 0.91645
Dipole moment mu (Debye): 1.278
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1405.2282
Zero-point vibrational energy (Hartree): 0.205719
Internal energy at 0 K (Hartree): -388.242171
Internal energy at 298.15 K (Hartree): -388.232989
Enthalpy at 298.15 K (Hartree): -388.232045
Free energy at 298.15 K (Hartree): -388.276114
Heat capacity at 298.15 K (cal/mol K): 35.991
Atomization energy at 0 K (kcal/mol): -2133.275831346
Atomization energy at 298.15 K (kcal/mol): -2147.955776892
Atomization enthalpy at 298.15 K (kcal/mol): -2160.99666893
Atomization free energy at 298.15 K (kcal/mol): -1978.5785476121