Molecule SMILES: COC12CC1CC2(C)C
Rotational constants A, B, C (GHz): 2.37477, 1.43904, 1.22011
Dipole moment mu (Debye): 0.9725
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1193.5171
Zero-point vibrational energy (Hartree): 0.20389
Internal energy at 0 K (Hartree): -388.256335
Internal energy at 298.15 K (Hartree): -388.246573
Enthalpy at 298.15 K (Hartree): -388.245629
Free energy at 298.15 K (Hartree): -388.290399
Heat capacity at 298.15 K (cal/mol K): 37.692
Atomization energy at 0 K (kcal/mol): -2142.163868822
Atomization energy at 298.15 K (kcal/mol): -2156.4798591481
Atomization enthalpy at 298.15 K (kcal/mol): -2169.520751186
Atomization free energy at 298.15 K (kcal/mol): -1987.5425136771