Molecule SMILES: CC1C2C3OC2C13C=O
Rotational constants A, B, C (GHz): 2.36613, 1.78622, 1.19949
Dipole moment mu (Debye): 2.1655
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1037.7153
Zero-point vibrational energy (Hartree): 0.134072
Internal energy at 0 K (Hartree): -421.738318
Internal energy at 298.15 K (Hartree): -421.730399
Enthalpy at 298.15 K (Hartree): -421.729455
Free energy at 298.15 K (Hartree): -421.770953
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1681.4555461481
Atomization energy at 298.15 K (kcal/mol): -1691.596091588
Atomization enthalpy at 298.15 K (kcal/mol): -1701.079007596
Atomization free energy at 298.15 K (kcal/mol): -1565.794342286