Molecule SMILES: N=C1NC(=O)C(=C1)C#C
Rotational constants A, B, C (GHz): 3.31969, 1.29383, 0.93098
Dipole moment mu (Debye): 0.7678
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1155.5269
Zero-point vibrational energy (Hartree): 0.089614
Internal energy at 0 K (Hartree): -415.633848
Internal energy at 298.15 K (Hartree): -415.626162
Enthalpy at 298.15 K (Hartree): -415.625217
Free energy at 298.15 K (Hartree): -415.66614
Heat capacity at 298.15 K (cal/mol K): 28.81
Atomization energy at 0 K (kcal/mol): -1455.709810907
Atomization energy at 298.15 K (kcal/mol): -1462.441727459
Atomization enthalpy at 298.15 K (kcal/mol): -1469.552031938
Atomization free energy at 298.15 K (kcal/mol): -1366.215104836