Molecule SMILES: CC1CC1(CO)C=O
Rotational constants A, B, C (GHz): 2.20567, 1.94076, 1.24214
Dipole moment mu (Debye): 2.8739
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1026.5131
Zero-point vibrational energy (Hartree): 0.151668
Internal energy at 0 K (Hartree): -384.937598
Internal energy at 298.15 K (Hartree): -384.928552
Enthalpy at 298.15 K (Hartree): -384.927608
Free energy at 298.15 K (Hartree): -384.971268
Heat capacity at 298.15 K (cal/mol K): 32.345
Atomization energy at 0 K (kcal/mol): -1710.010970702
Atomization energy at 298.15 K (kcal/mol): -1720.3322387341
Atomization enthalpy at 298.15 K (kcal/mol): -1730.408778256
Atomization free energy at 298.15 K (kcal/mol): -1590.7553952881