Molecule SMILES: CC1=NCC2(O1)CC2
Rotational constants A, B, C (GHz): 4.67811, 1.60372, 1.34395
Dipole moment mu (Debye): 1.3577
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 952.0884
Zero-point vibrational energy (Hartree): 0.14226
Internal energy at 0 K (Hartree): -363.875341
Internal energy at 298.15 K (Hartree): -363.867825
Enthalpy at 298.15 K (Hartree): -363.86688
Free energy at 298.15 K (Hartree): -363.907355
Heat capacity at 298.15 K (cal/mol K): 28.174
Atomization energy at 0 K (kcal/mol): -1659.015824308
Atomization energy at 298.15 K (kcal/mol): -1669.408628366
Atomization enthalpy at 298.15 K (kcal/mol): -1678.891544374
Atomization free energy at 298.15 K (kcal/mol): -1545.354491629