Molecule SMILES: O=C1CNC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.51953, 1.0375, 0.89
Dipole moment mu (Debye): 1.7739
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 1226.0734
Zero-point vibrational energy (Hartree): 0.114099
Internal energy at 0 K (Hartree): -416.83129
Internal energy at 298.15 K (Hartree): -416.823539
Enthalpy at 298.15 K (Hartree): -416.822595
Free energy at 298.15 K (Hartree): -416.864061
Heat capacity at 298.15 K (cal/mol K): 28.686
Atomization energy at 0 K (kcal/mol): -1579.2638229711
Atomization energy at 298.15 K (kcal/mol): -1587.732056926
Atomization enthalpy at 298.15 K (kcal/mol): -1596.028980924
Atomization free energy at 298.15 K (kcal/mol): -1476.698731939