Molecule SMILES: N=C1NC=CC(=O)C1=O
Rotational constants A, B, C (GHz): 2.49641, 1.85532, 1.06432
Dipole moment mu (Debye): 7.615
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.1122
HOMO-LUMO gap (Hartree): 0.1321
Electronic spatial extent r2 (Bohr^2): 1022.8415
Zero-point vibrational energy (Hartree): 0.090379
Internal energy at 0 K (Hartree): -452.781598
Internal energy at 298.15 K (Hartree): -452.774234
Enthalpy at 298.15 K (Hartree): -452.77329
Free energy at 298.15 K (Hartree): -452.81402
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1411.748412894
Atomization energy at 298.15 K (kcal/mol): -1418.681759835
Atomization enthalpy at 298.15 K (kcal/mol): -1425.792691823
Atomization free energy at 298.15 K (kcal/mol): -1322.079259321