Molecule SMILES: OC12CC3=CCC1C23O
Rotational constants A, B, C (GHz): 2.41448, 1.75775, 1.5675
Dipole moment mu (Debye): 2.135
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 945.4123
Zero-point vibrational energy (Hartree): 0.134902
Internal energy at 0 K (Hartree): -421.708973
Internal energy at 298.15 K (Hartree): -421.701218
Enthalpy at 298.15 K (Hartree): -421.700274
Free energy at 298.15 K (Hartree): -421.740517
Heat capacity at 298.15 K (cal/mol K): 31.173
Atomization energy at 0 K (kcal/mol): -1663.0412945431
Atomization energy at 298.15 K (kcal/mol): -1673.2847514591
Atomization enthalpy at 298.15 K (kcal/mol): -1682.767667467
Atomization free energy at 298.15 K (kcal/mol): -1546.695478362