Molecule SMILES: OC1C2NC1C2CC#N
Rotational constants A, B, C (GHz): 4.01927, 0.93199, 0.89346
Dipole moment mu (Debye): 3.1882
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1308.2839
Zero-point vibrational energy (Hartree): 0.137393
Internal energy at 0 K (Hartree): -417.943776
Internal energy at 298.15 K (Hartree): -417.935984
Enthalpy at 298.15 K (Hartree): -417.935039
Free energy at 298.15 K (Hartree): -417.9768
Heat capacity at 298.15 K (cal/mol K): 29.821
Atomization energy at 0 K (kcal/mol): -1649.5071804311
Atomization energy at 298.15 K (kcal/mol): -1659.7267920051
Atomization enthalpy at 298.15 K (kcal/mol): -1669.209080504
Atomization free energy at 298.15 K (kcal/mol): -1533.7298874041