Molecule SMILES: CC12CC1C1(CC1)O2
Rotational constants A, B, C (GHz): 4.53618, 1.65924, 1.47554
Dipole moment mu (Debye): 1.5137
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 922.624
Zero-point vibrational energy (Hartree): 0.152594
Internal energy at 0 K (Hartree): -347.751651
Internal energy at 298.15 K (Hartree): -347.744182
Enthalpy at 298.15 K (Hartree): -347.743238
Free energy at 298.15 K (Hartree): -347.782893
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1730.003407442
Atomization energy at 298.15 K (kcal/mol): -1741.3148846761
Atomization enthalpy at 298.15 K (kcal/mol): -1751.391424198
Atomization free energy at 298.15 K (kcal/mol): -1609.4802638481