Molecule SMILES: CC1CC2OC1C2C=O
Rotational constants A, B, C (GHz): 2.95304, 1.23161, 1.06438
Dipole moment mu (Debye): 2.9683
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1191.7732
Zero-point vibrational energy (Hartree): 0.159538
Internal energy at 0 K (Hartree): -423.015588
Internal energy at 298.15 K (Hartree): -423.00753
Enthalpy at 298.15 K (Hartree): -423.006586
Free energy at 298.15 K (Hartree): -423.0483
Heat capacity at 298.15 K (cal/mol K): 30.943
Atomization energy at 0 K (kcal/mol): -1855.1023466641
Atomization energy at 298.15 K (kcal/mol): -1866.932773841
Atomization enthalpy at 298.15 K (kcal/mol): -1877.6016818591
Atomization free energy at 298.15 K (kcal/mol): -1726.118499223