Molecule SMILES: O=CNC1CN2CCC12
Rotational constants A, B, C (GHz): 4.11386, 0.98186, 0.91676
Dipole moment mu (Debye): 3.8989
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1311.2334
Zero-point vibrational energy (Hartree): 0.160773
Internal energy at 0 K (Hartree): -419.181454
Internal energy at 298.15 K (Hartree): -419.173155
Enthalpy at 298.15 K (Hartree): -419.172211
Free energy at 298.15 K (Hartree): -419.215965
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1798.309644619
Atomization energy at 298.15 K (kcal/mol): -1809.9882146181
Atomization enthalpy at 298.15 K (kcal/mol): -1820.657122636
Atomization free energy at 298.15 K (kcal/mol): -1670.094495703