Molecule SMILES: NC1C(N)C1(O)C#N
Rotational constants A, B, C (GHz): 3.35986, 1.55938, 1.44078
Dipole moment mu (Debye): 5.1045
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 916.2736
Zero-point vibrational energy (Hartree): 0.119396
Internal energy at 0 K (Hartree): -395.957319
Internal energy at 298.15 K (Hartree): -395.949151
Enthalpy at 298.15 K (Hartree): -395.948207
Free energy at 298.15 K (Hartree): -395.989467
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1413.249414422
Atomization energy at 298.15 K (kcal/mol): -1421.454722106
Atomization enthalpy at 298.15 K (kcal/mol): -1429.752273613
Atomization free energy at 298.15 K (kcal/mol): -1312.426915883