Molecule SMILES: OC12CC3CC1C2CC3
Rotational constants A, B, C (GHz): 2.68831, 1.67591, 1.52309
Dipole moment mu (Debye): 1.4004
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 994.6581
Zero-point vibrational energy (Hartree): 0.186308
Internal energy at 0 K (Hartree): -387.109616
Internal energy at 298.15 K (Hartree): -387.102255
Enthalpy at 298.15 K (Hartree): -387.101311
Free energy at 298.15 K (Hartree): -387.14092
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -2050.4389957651
Atomization energy at 298.15 K (kcal/mol): -2064.484529712
Atomization enthalpy at 298.15 K (kcal/mol): -2076.33942974
Atomization free energy at 298.15 K (kcal/mol): -1907.456677552