Molecule SMILES: OC12C=CC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.70665, 1.99745, 1.54453
Dipole moment mu (Debye): 2.874
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 871.8986
Zero-point vibrational energy (Hartree): 0.112995
Internal energy at 0 K (Hartree): -420.612157
Internal energy at 298.15 K (Hartree): -420.605403
Enthalpy at 298.15 K (Hartree): -420.604459
Free energy at 298.15 K (Hartree): -420.642924
Heat capacity at 298.15 K (cal/mol K): 27.669
Atomization energy at 0 K (kcal/mol): -1602.6310031131
Atomization energy at 298.15 K (kcal/mol): -1611.7254910501
Atomization enthalpy at 298.15 K (kcal/mol): -1620.022415048
Atomization free energy at 298.15 K (kcal/mol): -1499.1685742111