Molecule SMILES: O=C1CC2NC1CC2=O
Rotational constants A, B, C (GHz): 3.03714, 1.45652, 1.42621
Dipole moment mu (Debye): 2.0898
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 963.0283
Zero-point vibrational energy (Hartree): 0.126253
Internal energy at 0 K (Hartree): -437.922793
Internal energy at 298.15 K (Hartree): -437.915889
Enthalpy at 298.15 K (Hartree): -437.914945
Free energy at 298.15 K (Hartree): -437.954271
Heat capacity at 298.15 K (cal/mol K): 27.395
Atomization energy at 0 K (kcal/mol): -1648.6110975791
Atomization energy at 298.15 K (kcal/mol): -1658.499384401
Atomization enthalpy at 298.15 K (kcal/mol): -1667.389304404
Atomization free energy at 298.15 K (kcal/mol): -1538.601239771