Molecule SMILES: OC12CC3CC1C2C=C3
Rotational constants A, B, C (GHz): 2.86214, 1.76583, 1.61209
Dipole moment mu (Debye): 0.96
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 927.1893
Zero-point vibrational energy (Hartree): 0.162511
Internal energy at 0 K (Hartree): -385.904533
Internal energy at 298.15 K (Hartree): -385.89775
Enthalpy at 298.15 K (Hartree): -385.896806
Free energy at 298.15 K (Hartree): -385.935017
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1922.0901874321
Atomization energy at 298.15 K (kcal/mol): -1934.721316093
Atomization enthalpy at 298.15 K (kcal/mol): -1945.390224111
Atomization free energy at 298.15 K (kcal/mol): -1791.9642736111