Molecule SMILES: CC1NC(=O)NC1C=O
Rotational constants A, B, C (GHz): 2.51288, 1.43051, 1.07574
Dipole moment mu (Debye): 4.8304
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1125.0005
Zero-point vibrational energy (Hartree): 0.136265
Internal energy at 0 K (Hartree): -455.202978
Internal energy at 298.15 K (Hartree): -455.194351
Enthalpy at 298.15 K (Hartree): -455.193407
Free energy at 298.15 K (Hartree): -455.236614
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1675.482915486
Atomization energy at 298.15 K (kcal/mol): -1685.177929536
Atomization enthalpy at 298.15 K (kcal/mol): -1694.660845544
Atomization free energy at 298.15 K (kcal/mol): -1559.833634295