Molecule SMILES: O=C1CC2NC2C(=O)C1
Rotational constants A, B, C (GHz): 2.32376, 1.74381, 1.14318
Dipole moment mu (Debye): 4.4021
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1043.8941
Zero-point vibrational energy (Hartree): 0.125027
Internal energy at 0 K (Hartree): -437.909494
Internal energy at 298.15 K (Hartree): -437.901949
Enthalpy at 298.15 K (Hartree): -437.901005
Free energy at 298.15 K (Hartree): -437.942467
Heat capacity at 298.15 K (cal/mol K): 28.646
Atomization energy at 0 K (kcal/mol): -1640.265855388
Atomization energy at 298.15 K (kcal/mol): -1649.7519089411
Atomization enthalpy at 298.15 K (kcal/mol): -1658.641828944
Atomization free energy at 298.15 K (kcal/mol): -1531.194123535