Molecule SMILES: O=C1NC23CC(C=C2)C13
Rotational constants A, B, C (GHz): 3.52272, 1.5316, 1.48291
Dipole moment mu (Debye): 3.2863
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 927.0531
Zero-point vibrational energy (Hartree): 0.125669
Internal energy at 0 K (Hartree): -400.650853
Internal energy at 298.15 K (Hartree): -400.644394
Enthalpy at 298.15 K (Hartree): -400.64345
Free energy at 298.15 K (Hartree): -400.681429
Heat capacity at 298.15 K (cal/mol K): 27.138
Atomization energy at 0 K (kcal/mol): -1614.642152882
Atomization energy at 298.15 K (kcal/mol): -1624.810308718
Atomization enthalpy at 298.15 K (kcal/mol): -1633.700228721
Atomization free energy at 298.15 K (kcal/mol): -1504.322305628