Molecule SMILES: O=C1CCNC1C1CN1
Rotational constants A, B, C (GHz): 2.74478, 1.3369, 0.99099
Dipole moment mu (Debye): 2.7327
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1210.1593
Zero-point vibrational energy (Hartree): 0.160952
Internal energy at 0 K (Hartree): -419.190169
Internal energy at 298.15 K (Hartree): -419.181783
Enthalpy at 298.15 K (Hartree): -419.180839
Free energy at 298.15 K (Hartree): -419.224238
Heat capacity at 298.15 K (cal/mol K): 31.258
Atomization energy at 0 K (kcal/mol): -1803.7783855541
Atomization energy at 298.15 K (kcal/mol): -1815.40236227
Atomization enthalpy at 298.15 K (kcal/mol): -1826.071270288
Atomization free energy at 298.15 K (kcal/mol): -1675.2858776601