Molecule SMILES: N=C1OCC11CC1C#N
Rotational constants A, B, C (GHz): 2.78494, 1.37108, 1.10387
Dipole moment mu (Debye): 5.5627
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1092.3003
Zero-point vibrational energy (Hartree): 0.112991
Internal energy at 0 K (Hartree): -416.799267
Internal energy at 298.15 K (Hartree): -416.791396
Enthalpy at 298.15 K (Hartree): -416.790452
Free energy at 298.15 K (Hartree): -416.832059
Heat capacity at 298.15 K (cal/mol K): 28.935
Atomization energy at 0 K (kcal/mol): -1559.169102264
Atomization energy at 298.15 K (kcal/mol): -1567.562035139
Atomization enthalpy at 298.15 K (kcal/mol): -1575.858959137
Atomization free energy at 298.15 K (kcal/mol): -1456.617188921