Molecule SMILES: CC1=C(C(=O)NC1=O)N
Rotational constants A, B, C (GHz): 2.44309, 1.67598, 1.00055
Dipole moment mu (Debye): 3.2893
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 1110.0581
Zero-point vibrational energy (Hartree): 0.1127
Internal energy at 0 K (Hartree): -454.044
Internal energy at 298.15 K (Hartree): -454.035143
Enthalpy at 298.15 K (Hartree): -454.034199
Free energy at 298.15 K (Hartree): -454.077751
Heat capacity at 298.15 K (cal/mol K): 31.871
Atomization energy at 0 K (kcal/mol): -1576.065409598
Atomization energy at 298.15 K (kcal/mol): -1583.83899109
Atomization enthalpy at 298.15 K (kcal/mol): -1592.135915088
Atomization free energy at 298.15 K (kcal/mol): -1473.859253714