Molecule SMILES: NC(=O)C1NC1C=O
Rotational constants A, B, C (GHz): 3.70261, 1.43937, 1.20318
Dipole moment mu (Debye): 6.1594
Isotropic polarizability alpha (Bohr^3): 60.2
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 983.382
Zero-point vibrational energy (Hartree): 0.106206
Internal energy at 0 K (Hartree): -415.866212
Internal energy at 298.15 K (Hartree): -415.858
Enthalpy at 298.15 K (Hartree): -415.857056
Free energy at 298.15 K (Hartree): -415.900071
Heat capacity at 298.15 K (cal/mol K): 28.53
Atomization energy at 0 K (kcal/mol): -1368.349890454
Atomization energy at 298.15 K (kcal/mol): -1375.639034998
Atomization enthalpy at 298.15 K (kcal/mol): -1383.3435905
Atomization free energy at 298.15 K (kcal/mol): -1275.338623947