Molecule SMILES: CC1CC2(OC12)C1CC1
Rotational constants A, B, C (GHz): 4.19632, 1.02399, 0.95801
Dipole moment mu (Debye): 1.8137
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1332.6077
Zero-point vibrational energy (Hartree): 0.181938
Internal energy at 0 K (Hartree): -387.045974
Internal energy at 298.15 K (Hartree): -387.037281
Enthalpy at 298.15 K (Hartree): -387.036337
Free energy at 298.15 K (Hartree): -387.079481
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -2010.5030679871
Atomization energy at 298.15 K (kcal/mol): -2023.7127599461
Atomization enthalpy at 298.15 K (kcal/mol): -2035.567659974
Atomization free energy at 298.15 K (kcal/mol): -1868.903152101