Molecule SMILES: CCC1(CCC1=O)C=O
Rotational constants A, B, C (GHz): 1.87238, 1.60669, 1.20751
Dipole moment mu (Debye): 2.1641
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1148.7966
Zero-point vibrational energy (Hartree): 0.156573
Internal energy at 0 K (Hartree): -423.049282
Internal energy at 298.15 K (Hartree): -423.039671
Enthalpy at 298.15 K (Hartree): -423.038727
Free energy at 298.15 K (Hartree): -423.084544
Heat capacity at 298.15 K (cal/mol K): 34.295
Atomization energy at 0 K (kcal/mol): -1876.2456349101
Atomization energy at 298.15 K (kcal/mol): -1887.1015406101
Atomization enthalpy at 298.15 K (kcal/mol): -1897.770448628
Atomization free energy at 298.15 K (kcal/mol): -1748.8619354191