Molecule SMILES: CC1(CCCC1=O)C=O
Rotational constants A, B, C (GHz): 2.06399, 1.53366, 1.30491
Dipole moment mu (Debye): 2.6729
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1101.4795
Zero-point vibrational energy (Hartree): 0.157988
Internal energy at 0 K (Hartree): -423.077056
Internal energy at 298.15 K (Hartree): -423.068008
Enthalpy at 298.15 K (Hartree): -423.067064
Free energy at 298.15 K (Hartree): -423.111212
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -1893.6740698761
Atomization energy at 298.15 K (kcal/mol): -1904.8832631431
Atomization enthalpy at 298.15 K (kcal/mol): -1915.5521711611
Atomization free energy at 298.15 K (kcal/mol): -1765.5963454311