Molecule SMILES: CC1C=CCC1OC=O
Rotational constants A, B, C (GHz): 2.83777, 1.17205, 0.92675
Dipole moment mu (Debye): 3.986
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1282.5771
Zero-point vibrational energy (Hartree): 0.158692
Internal energy at 0 K (Hartree): -423.064148
Internal energy at 298.15 K (Hartree): -423.055303
Enthalpy at 298.15 K (Hartree): -423.054358
Free energy at 298.15 K (Hartree): -423.098684
Heat capacity at 298.15 K (cal/mol K): 32.298
Atomization energy at 0 K (kcal/mol): -1885.5741837041
Atomization energy at 298.15 K (kcal/mol): -1896.9107612981
Atomization enthalpy at 298.15 K (kcal/mol): -1907.579041807
Atomization free energy at 298.15 K (kcal/mol): -1757.7349126791