Molecule SMILES: CCC12CC1C1OC21
Rotational constants A, B, C (GHz): 4.14817, 1.62472, 1.45268
Dipole moment mu (Debye): 1.9395
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 933.4171
Zero-point vibrational energy (Hartree): 0.152991
Internal energy at 0 K (Hartree): -347.728005
Internal energy at 298.15 K (Hartree): -347.720603
Enthalpy at 298.15 K (Hartree): -347.719659
Free energy at 298.15 K (Hartree): -347.759589
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1715.165329628
Atomization energy at 298.15 K (kcal/mol): -1726.518849965
Atomization enthalpy at 298.15 K (kcal/mol): -1736.595389487
Atomization free energy at 298.15 K (kcal/mol): -1594.8567941121