Molecule SMILES: CC1C2C3(O)CC3C12C
Rotational constants A, B, C (GHz): 2.26109, 1.5496, 1.21799
Dipole moment mu (Debye): 1.1317
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1148.1167
Zero-point vibrational energy (Hartree): 0.180635
Internal energy at 0 K (Hartree): -387.012422
Internal energy at 298.15 K (Hartree): -387.003207
Enthalpy at 298.15 K (Hartree): -387.002263
Free energy at 298.15 K (Hartree): -387.045677
Heat capacity at 298.15 K (cal/mol K): 36.151
Atomization energy at 0 K (kcal/mol): -1989.4488860191
Atomization energy at 298.15 K (kcal/mol): -2002.33101828
Atomization enthalpy at 298.15 K (kcal/mol): -2014.185918308
Atomization free energy at 298.15 K (kcal/mol): -1847.6908378651