Molecule SMILES: O=C1C=C2NCC3C1C23
Rotational constants A, B, C (GHz): 3.50289, 1.64063, 1.4037
Dipole moment mu (Debye): 4.4456
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 923.2284
Zero-point vibrational energy (Hartree): 0.127489
Internal energy at 0 K (Hartree): -400.711149
Internal energy at 298.15 K (Hartree): -400.70486
Enthalpy at 298.15 K (Hartree): -400.703916
Free energy at 298.15 K (Hartree): -400.741679
Heat capacity at 298.15 K (cal/mol K): 26.052
Atomization energy at 0 K (kcal/mol): -1652.478435546
Atomization energy at 298.15 K (kcal/mol): -1662.7532679121
Atomization enthalpy at 298.15 K (kcal/mol): -1671.643187915
Atomization free energy at 298.15 K (kcal/mol): -1542.129722878