Molecule SMILES: CCC1(O)C2CC1C=C2
Rotational constants A, B, C (GHz): 3.09543, 1.41407, 1.2749
Dipole moment mu (Debye): 1.4491
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1100.5741
Zero-point vibrational energy (Hartree): 0.182524
Internal energy at 0 K (Hartree): -387.054472
Internal energy at 298.15 K (Hartree): -387.046027
Enthalpy at 298.15 K (Hartree): -387.045083
Free energy at 298.15 K (Hartree): -387.086991
Heat capacity at 298.15 K (cal/mol K): 34.145
Atomization energy at 0 K (kcal/mol): -2015.835639469
Atomization energy at 298.15 K (kcal/mol): -2029.20095366
Atomization enthalpy at 298.15 K (kcal/mol): -2041.055853688
Atomization free energy at 298.15 K (kcal/mol): -1873.615744691