Molecule SMILES: NC(=O)C1NC=CC1=O
Rotational constants A, B, C (GHz): 2.56458, 1.70197, 1.10218
Dipole moment mu (Debye): 1.4288
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1038.9873
Zero-point vibrational energy (Hartree): 0.114516
Internal energy at 0 K (Hartree): -454.020049
Internal energy at 298.15 K (Hartree): -454.012419
Enthalpy at 298.15 K (Hartree): -454.011475
Free energy at 298.15 K (Hartree): -454.052397
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -1561.035941539
Atomization energy at 298.15 K (kcal/mol): -1569.5794765741
Atomization enthalpy at 298.15 K (kcal/mol): -1577.876400572
Atomization free energy at 298.15 K (kcal/mol): -1457.949390528