Molecule SMILES: O=CC1C2NCC12C#N
Rotational constants A, B, C (GHz): 2.40363, 1.35777, 1.00662
Dipole moment mu (Debye): 4.6148
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1153.7942
Zero-point vibrational energy (Hartree): 0.112725
Internal energy at 0 K (Hartree): -416.774093
Internal energy at 298.15 K (Hartree): -416.766091
Enthalpy at 298.15 K (Hartree): -416.765146
Free energy at 298.15 K (Hartree): -416.807164
Heat capacity at 298.15 K (cal/mol K): 29.117
Atomization energy at 0 K (kcal/mol): -1543.372190698
Atomization energy at 298.15 K (kcal/mol): -1551.6829198941
Atomization enthalpy at 298.15 K (kcal/mol): -1559.979216383
Atomization free energy at 298.15 K (kcal/mol): -1440.995352366