Molecule SMILES: C1CC1c2c(nn[nH]2)O
Rotational constants A, B, C (GHz): 3.15087, 1.28399, 0.98347
Dipole moment mu (Debye): 3.548
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1175.1122
Zero-point vibrational energy (Hartree): 0.125858
Internal energy at 0 K (Hartree): -434.052101
Internal energy at 298.15 K (Hartree): -434.044225
Enthalpy at 298.15 K (Hartree): -434.043281
Free energy at 298.15 K (Hartree): -434.085341
Heat capacity at 298.15 K (cal/mol K): 29.437
Atomization energy at 0 K (kcal/mol): -1568.877921512
Atomization energy at 298.15 K (kcal/mol): -1578.155642077
Atomization enthalpy at 298.15 K (kcal/mol): -1587.04556208
Atomization free energy at 298.15 K (kcal/mol): -1459.613544396