Molecule SMILES: C1C(CNC(=O)N1)C=O
Rotational constants A, B, C (GHz): 4.54947, 0.95061, 0.82437
Dipole moment mu (Debye): 2.4556
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1324.7767
Zero-point vibrational energy (Hartree): 0.137417
Internal energy at 0 K (Hartree): -455.200163
Internal energy at 298.15 K (Hartree): -455.191482
Enthalpy at 298.15 K (Hartree): -455.190537
Free energy at 298.15 K (Hartree): -455.234678
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1673.716477651
Atomization energy at 298.15 K (kcal/mol): -1683.3776062151
Atomization enthalpy at 298.15 K (kcal/mol): -1692.8598947141
Atomization free energy at 298.15 K (kcal/mol): -1558.618776871