Molecule SMILES: OC1C2CN2C1C#N
Rotational constants A, B, C (GHz): 3.20386, 2.10614, 1.62061
Dipole moment mu (Debye): 3.7173
Isotropic polarizability alpha (Bohr^3): 61.36
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 798.301
Zero-point vibrational energy (Hartree): 0.107685
Internal energy at 0 K (Hartree): -378.676036
Internal energy at 298.15 K (Hartree): -378.668988
Enthalpy at 298.15 K (Hartree): -378.668044
Free energy at 298.15 K (Hartree): -378.707318
Heat capacity at 298.15 K (cal/mol K): 26.102
Atomization energy at 0 K (kcal/mol): -1385.688591633
Atomization energy at 298.15 K (kcal/mol): -1393.708784162
Atomization enthalpy at 298.15 K (kcal/mol): -1401.413339664
Atomization free energy at 298.15 K (kcal/mol): -1291.316258105