Molecule SMILES: O=C1C2CCC3CN2C13
Rotational constants A, B, C (GHz): 2.8217, 1.8372, 1.63552
Dipole moment mu (Debye): 3.2489
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 901.7088
Zero-point vibrational energy (Hartree): 0.150851
Internal energy at 0 K (Hartree): -401.923649
Internal energy at 298.15 K (Hartree): -401.917144
Enthalpy at 298.15 K (Hartree): -401.9162
Free energy at 298.15 K (Hartree): -401.95428
Heat capacity at 298.15 K (cal/mol K): 27.153
Atomization energy at 0 K (kcal/mol): -1785.4814781321
Atomization energy at 298.15 K (kcal/mol): -1797.397874042
Atomization enthalpy at 298.15 K (kcal/mol): -1807.473786055
Atomization free energy at 298.15 K (kcal/mol): -1661.825182101