Molecule SMILES: CC12CC1C1OC21C
Rotational constants A, B, C (GHz): 2.9901, 2.40301, 1.64072
Dipole moment mu (Debye): 1.9621
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 847.4199
Zero-point vibrational energy (Hartree): 0.152115
Internal energy at 0 K (Hartree): -347.738775
Internal energy at 298.15 K (Hartree): -347.731115
Enthalpy at 298.15 K (Hartree): -347.730171
Free energy at 298.15 K (Hartree): -347.770039
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1721.923601558
Atomization energy at 298.15 K (kcal/mol): -1733.1152245731
Atomization enthalpy at 298.15 K (kcal/mol): -1743.191764095
Atomization free energy at 298.15 K (kcal/mol): -1601.4142631621