Molecule SMILES: OC1C2CN(C2)C1C#N
Rotational constants A, B, C (GHz): 2.85637, 1.63502, 1.30215
Dipole moment mu (Debye): 4.1734
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 986.5789
Zero-point vibrational energy (Hartree): 0.138091
Internal energy at 0 K (Hartree): -417.975584
Internal energy at 298.15 K (Hartree): -417.96812
Enthalpy at 298.15 K (Hartree): -417.967175
Free energy at 298.15 K (Hartree): -418.007401
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1669.4669867031
Atomization energy at 298.15 K (kcal/mol): -1679.892421229
Atomization enthalpy at 298.15 K (kcal/mol): -1689.374709728
Atomization free energy at 298.15 K (kcal/mol): -1552.932290313