Molecule SMILES: O=C1CNC1C#N
Rotational constants A, B, C (GHz): 4.6373, 2.29379, 1.65213
Dipole moment mu (Debye): 5.2949
Isotropic polarizability alpha (Bohr^3): 52.35
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 699.7997
Zero-point vibrational energy (Hartree): 0.078403
Internal energy at 0 K (Hartree): -339.428557
Internal energy at 298.15 K (Hartree): -339.422289
Enthalpy at 298.15 K (Hartree): -339.421345
Free energy at 298.15 K (Hartree): -339.45905
Heat capacity at 298.15 K (cal/mol K): 21.891
Atomization energy at 0 K (kcal/mol): -1134.583962684
Atomization energy at 298.15 K (kcal/mol): -1140.427326492
Atomization enthalpy at 298.15 K (kcal/mol): -1146.353521488
Atomization free energy at 298.15 K (kcal/mol): -1062.214604732