Molecule SMILES: CC1C(O)C2C=CCC12
Rotational constants A, B, C (GHz): 2.34666, 1.70969, 1.36499
Dipole moment mu (Debye): 1.648
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1051.7725
Zero-point vibrational energy (Hartree): 0.184231
Internal energy at 0 K (Hartree): -387.092219
Internal energy at 298.15 K (Hartree): -387.084027
Enthalpy at 298.15 K (Hartree): -387.083083
Free energy at 298.15 K (Hartree): -387.124766
Heat capacity at 298.15 K (cal/mol K): 32.848
Atomization energy at 0 K (kcal/mol): -2039.5222216921
Atomization energy at 298.15 K (kcal/mol): -2053.04629566
Atomization enthalpy at 298.15 K (kcal/mol): -2064.901195688
Atomization free energy at 298.15 K (kcal/mol): -1897.319897166