Molecule SMILES: OC12CC3(C1)C=CCC23
Rotational constants A, B, C (GHz): 3.46424, 1.51272, 1.2854
Dipole moment mu (Debye): 1.2177
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1020.5002
Zero-point vibrational energy (Hartree): 0.160831
Internal energy at 0 K (Hartree): -385.823813
Internal energy at 298.15 K (Hartree): -385.816683
Enthalpy at 298.15 K (Hartree): -385.815738
Free energy at 298.15 K (Hartree): -385.854745
Heat capacity at 298.15 K (cal/mol K): 30.288
Atomization energy at 0 K (kcal/mol): -1871.437660952
Atomization energy at 298.15 K (kcal/mol): -1883.85104399
Atomization enthalpy at 298.15 K (kcal/mol): -1894.519324499
Atomization free energy at 298.15 K (kcal/mol): -1741.5928711631