Molecule SMILES: CC1CC2(CN2)C(=N)O1
Rotational constants A, B, C (GHz): 2.47221, 1.61011, 1.20116
Dipole moment mu (Debye): 4.1512
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1094.0807
Zero-point vibrational energy (Hartree): 0.160559
Internal energy at 0 K (Hartree): -419.20569
Internal energy at 298.15 K (Hartree): -419.197425
Enthalpy at 298.15 K (Hartree): -419.19648
Free energy at 298.15 K (Hartree): -419.238586
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1813.5179527431
Atomization energy at 298.15 K (kcal/mol): -1825.2178580481
Atomization enthalpy at 298.15 K (kcal/mol): -1835.8861385571
Atomization free energy at 298.15 K (kcal/mol): -1684.2893767921