Molecule SMILES: N=C1NC=C(C=O)C1=O
Rotational constants A, B, C (GHz): 3.45185, 1.31724, 0.95341
Dipole moment mu (Debye): 8.5479
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0977
HOMO-LUMO gap (Hartree): 0.1449
Electronic spatial extent r2 (Bohr^2): 1123.9228
Zero-point vibrational energy (Hartree): 0.089215
Internal energy at 0 K (Hartree): -452.783292
Internal energy at 298.15 K (Hartree): -452.775515
Enthalpy at 298.15 K (Hartree): -452.774571
Free energy at 298.15 K (Hartree): -452.815926
Heat capacity at 298.15 K (cal/mol K): 27.946
Atomization energy at 0 K (kcal/mol): -1412.81141314
Atomization energy at 298.15 K (kcal/mol): -1419.485598864
Atomization enthalpy at 298.15 K (kcal/mol): -1426.596530852
Atomization free energy at 298.15 K (kcal/mol): -1323.275291475