Molecule SMILES: O=CNC1CC1N1CC1
Rotational constants A, B, C (GHz): 3.95195, 0.86792, 0.77255
Dipole moment mu (Debye): 4.6589
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1485.0569
Zero-point vibrational energy (Hartree): 0.159146
Internal energy at 0 K (Hartree): -419.179997
Internal energy at 298.15 K (Hartree): -419.171098
Enthalpy at 298.15 K (Hartree): -419.170154
Free energy at 298.15 K (Hartree): -419.214793
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1797.3953640061
Atomization energy at 298.15 K (kcal/mol): -1808.697428605
Atomization enthalpy at 298.15 K (kcal/mol): -1819.366336623
Atomization free energy at 298.15 K (kcal/mol): -1669.359055155