Molecule SMILES: CC1CC(CC1=O)C=O
Rotational constants A, B, C (GHz): 3.13405, 1.02673, 0.85101
Dipole moment mu (Debye): 1.8695
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1356.3494
Zero-point vibrational energy (Hartree): 0.157931
Internal energy at 0 K (Hartree): -423.075061
Internal energy at 298.15 K (Hartree): -423.065968
Enthalpy at 298.15 K (Hartree): -423.065024
Free energy at 298.15 K (Hartree): -423.109854
Heat capacity at 298.15 K (cal/mol K): 32.961
Atomization energy at 0 K (kcal/mol): -1892.4221894211
Atomization energy at 298.15 K (kcal/mol): -1903.6031447831
Atomization enthalpy at 298.15 K (kcal/mol): -1914.272052801
Atomization free energy at 298.15 K (kcal/mol): -1764.7441882091