Molecule SMILES: CC1(C)CC11CC2OC12
Rotational constants A, B, C (GHz): 2.87458, 1.33836, 1.20696
Dipole moment mu (Debye): 1.7058
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1150.7917
Zero-point vibrational energy (Hartree): 0.180796
Internal energy at 0 K (Hartree): -387.04118
Internal energy at 298.15 K (Hartree): -387.032289
Enthalpy at 298.15 K (Hartree): -387.031345
Free energy at 298.15 K (Hartree): -387.074267
Heat capacity at 298.15 K (cal/mol K): 34.725
Atomization energy at 0 K (kcal/mol): -2007.4947898411
Atomization energy at 298.15 K (kcal/mol): -2020.5802350181
Atomization enthalpy at 298.15 K (kcal/mol): -2032.435135046
Atomization free energy at 298.15 K (kcal/mol): -1865.6313201751