Molecule SMILES: CC1=CCC(C=O)C1=O
Rotational constants A, B, C (GHz): 2.80107, 1.3003, 1.02098
Dipole moment mu (Debye): 2.9934
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1185.982
Zero-point vibrational energy (Hartree): 0.134678
Internal energy at 0 K (Hartree): -421.88384
Internal energy at 298.15 K (Hartree): -421.875091
Enthalpy at 298.15 K (Hartree): -421.874147
Free energy at 298.15 K (Hartree): -421.917999
Heat capacity at 298.15 K (cal/mol K): 31.201
Atomization energy at 0 K (kcal/mol): -1772.7719108461
Atomization energy at 298.15 K (kcal/mol): -1782.3916238161
Atomization enthalpy at 298.15 K (kcal/mol): -1791.874539824
Atomization free energy at 298.15 K (kcal/mol): -1658.0670307001