Molecule SMILES: COC12CCC1C2(C)C
Rotational constants A, B, C (GHz): 2.01204, 1.65893, 1.21829
Dipole moment mu (Debye): 0.9275
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1182.7733
Zero-point vibrational energy (Hartree): 0.204044
Internal energy at 0 K (Hartree): -388.25673
Internal energy at 298.15 K (Hartree): -388.246848
Enthalpy at 298.15 K (Hartree): -388.245903
Free energy at 298.15 K (Hartree): -388.290737
Heat capacity at 298.15 K (cal/mol K): 37.714
Atomization energy at 0 K (kcal/mol): -2142.4117348771
Atomization energy at 298.15 K (kcal/mol): -2156.6524241231
Atomization enthalpy at 298.15 K (kcal/mol): -2169.692688652
Atomization free energy at 298.15 K (kcal/mol): -1987.754611719