Molecule SMILES: OC1CC2NC12C#N
Rotational constants A, B, C (GHz): 3.49251, 1.78984, 1.47846
Dipole moment mu (Debye): 3.8785
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 854.7453
Zero-point vibrational energy (Hartree): 0.108228
Internal energy at 0 K (Hartree): -378.686112
Internal energy at 298.15 K (Hartree): -378.679189
Enthalpy at 298.15 K (Hartree): -378.678245
Free energy at 298.15 K (Hartree): -378.717242
Heat capacity at 298.15 K (cal/mol K): 26.173
Atomization energy at 0 K (kcal/mol): -1392.011372317
Atomization energy at 298.15 K (kcal/mol): -1400.1100034711
Atomization enthalpy at 298.15 K (kcal/mol): -1407.814558973
Atomization free energy at 298.15 K (kcal/mol): -1297.543657421