Molecule SMILES: CC12CC1C1CC2CO1
Rotational constants A, B, C (GHz): 2.88472, 1.69761, 1.57304
Dipole moment mu (Debye): 1.6622
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 976.6996
Zero-point vibrational energy (Hartree): 0.18551
Internal energy at 0 K (Hartree): -387.082382
Internal energy at 298.15 K (Hartree): -387.075226
Enthalpy at 298.15 K (Hartree): -387.074282
Free energy at 298.15 K (Hartree): -387.113343
Heat capacity at 298.15 K (cal/mol K): 30.544
Atomization energy at 0 K (kcal/mol): -2033.3494156591
Atomization energy at 298.15 K (kcal/mol): -2047.5235889511
Atomization enthalpy at 298.15 K (kcal/mol): -2059.378488979
Atomization free energy at 298.15 K (kcal/mol): -1890.1518618591