Molecule SMILES: OC1CC1N1CC1C#N
Rotational constants A, B, C (GHz): 3.34564, 1.09987, 0.90584
Dipole moment mu (Debye): 2.3217
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1257.1985
Zero-point vibrational energy (Hartree): 0.135221
Internal energy at 0 K (Hartree): -417.960099
Internal energy at 298.15 K (Hartree): -417.951533
Enthalpy at 298.15 K (Hartree): -417.950588
Free energy at 298.15 K (Hartree): -417.993937
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1659.7500098381
Atomization energy at 298.15 K (kcal/mol): -1669.4839294461
Atomization enthalpy at 298.15 K (kcal/mol): -1678.966217945
Atomization free energy at 298.15 K (kcal/mol): -1544.483509137