Molecule SMILES: COC12CCC1C(C)C2
Rotational constants A, B, C (GHz): 2.87934, 1.26032, 1.04001
Dipole moment mu (Debye): 0.8998
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1277.0567
Zero-point vibrational energy (Hartree): 0.205073
Internal energy at 0 K (Hartree): -388.261093
Internal energy at 298.15 K (Hartree): -388.25168
Enthalpy at 298.15 K (Hartree): -388.250736
Free energy at 298.15 K (Hartree): -388.295149
Heat capacity at 298.15 K (cal/mol K): 36.043
Atomization energy at 0 K (kcal/mol): -2145.1495566441
Atomization energy at 298.15 K (kcal/mol): -2159.6845476111
Atomization enthalpy at 298.15 K (kcal/mol): -2172.725439649
Atomization free energy at 298.15 K (kcal/mol): -1990.523181427