Molecule SMILES: C1CC1c2c(n[nH]n2)O
Rotational constants A, B, C (GHz): 3.16344, 1.29896, 0.99302
Dipole moment mu (Debye): 0.7156
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1167.4939
Zero-point vibrational energy (Hartree): 0.126297
Internal energy at 0 K (Hartree): -434.059933
Internal energy at 298.15 K (Hartree): -434.052016
Enthalpy at 298.15 K (Hartree): -434.051072
Free energy at 298.15 K (Hartree): -434.093179
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1573.792572
Atomization energy at 298.15 K (kcal/mol): -1583.044564696
Atomization enthalpy at 298.15 K (kcal/mol): -1591.934484699
Atomization free energy at 298.15 K (kcal/mol): -1464.531959938