Molecule SMILES: O=C1C2CC1N1CC1C2
Rotational constants A, B, C (GHz): 2.52798, 1.86082, 1.66669
Dipole moment mu (Debye): 2.4205
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 912.7638
Zero-point vibrational energy (Hartree): 0.150205
Internal energy at 0 K (Hartree): -401.925811
Internal energy at 298.15 K (Hartree): -401.918938
Enthalpy at 298.15 K (Hartree): -401.917994
Free energy at 298.15 K (Hartree): -401.956822
Heat capacity at 298.15 K (cal/mol K): 28.11
Atomization energy at 0 K (kcal/mol): -1786.8381525901
Atomization energy at 298.15 K (kcal/mol): -1798.523625188
Atomization enthalpy at 298.15 K (kcal/mol): -1808.599537201
Atomization free energy at 298.15 K (kcal/mol): -1663.4203099791