Molecule SMILES: CCCC1OCC11CC1
Rotational constants A, B, C (GHz): 3.1796, 0.90228, 0.77903
Dipole moment mu (Debye): 1.5843
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1584.852
Zero-point vibrational energy (Hartree): 0.204827
Internal energy at 0 K (Hartree): -388.264074
Internal energy at 298.15 K (Hartree): -388.25432
Enthalpy at 298.15 K (Hartree): -388.253375
Free energy at 298.15 K (Hartree): -388.299317
Heat capacity at 298.15 K (cal/mol K): 36.154
Atomization energy at 0 K (kcal/mol): -2147.020160973
Atomization energy at 298.15 K (kcal/mol): -2161.3411713711
Atomization enthalpy at 298.15 K (kcal/mol): -2174.3814359
Atomization free energy at 298.15 K (kcal/mol): -1993.138638939