Molecule SMILES: CC1(C=O)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.1581, 1.5931, 1.45389
Dipole moment mu (Debye): 2.5831
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1004.5874
Zero-point vibrational energy (Hartree): 0.12209
Internal energy at 0 K (Hartree): -437.860096
Internal energy at 298.15 K (Hartree): -437.851557
Enthalpy at 298.15 K (Hartree): -437.850613
Free energy at 298.15 K (Hartree): -437.893407
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -1609.268165806
Atomization energy at 298.15 K (kcal/mol): -1618.130475413
Atomization enthalpy at 298.15 K (kcal/mol): -1627.020395416
Atomization free energy at 298.15 K (kcal/mol): -1500.408531995