Molecule SMILES: CC12OC1C1CC21CO
Rotational constants A, B, C (GHz): 2.47277, 1.60734, 1.17336
Dipole moment mu (Debye): 1.4699
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1092.3861
Zero-point vibrational energy (Hartree): 0.157424
Internal energy at 0 K (Hartree): -422.949334
Internal energy at 298.15 K (Hartree): -422.94061
Enthalpy at 298.15 K (Hartree): -422.939666
Free energy at 298.15 K (Hartree): -422.982567
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1813.5273653781
Atomization energy at 298.15 K (kcal/mol): -1824.939871561
Atomization enthalpy at 298.15 K (kcal/mol): -1835.608779579
Atomization free energy at 298.15 K (kcal/mol): -1684.8704501261