Molecule SMILES: CCC12CC1C1(C)OC21
Rotational constants A, B, C (GHz): 3.45618, 1.11157, 1.07173
Dipole moment mu (Debye): 1.9232
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1272.4309
Zero-point vibrational energy (Hartree): 0.180537
Internal energy at 0 K (Hartree): -387.02788
Internal energy at 298.15 K (Hartree): -387.018853
Enthalpy at 298.15 K (Hartree): -387.017909
Free energy at 298.15 K (Hartree): -387.061338
Heat capacity at 298.15 K (cal/mol K): 35.016
Atomization energy at 0 K (kcal/mol): -1999.148920141
Atomization energy at 298.15 K (kcal/mol): -2012.1490240941
Atomization enthalpy at 298.15 K (kcal/mol): -2024.003924122
Atomization free energy at 298.15 K (kcal/mol): -1857.5182563141