Molecule SMILES: N=C1NC(C#N)C1C=O
Rotational constants A, B, C (GHz): 2.6162, 1.45411, 1.02848
Dipole moment mu (Debye): 5.0316
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1101.1268
Zero-point vibrational energy (Hartree): 0.099994
Internal energy at 0 K (Hartree): -432.866083
Internal energy at 298.15 K (Hartree): -432.8576
Enthalpy at 298.15 K (Hartree): -432.856655
Free energy at 298.15 K (Hartree): -432.900501
Heat capacity at 298.15 K (cal/mol K): 29.571
Atomization energy at 0 K (kcal/mol): -1452.492572264
Atomization energy at 298.15 K (kcal/mol): -1459.612289378
Atomization enthalpy at 298.15 K (kcal/mol): -1467.315589862
Atomization free energy at 298.15 K (kcal/mol): -1357.338362522