Molecule SMILES: N=COC1(CC1)C#N
Rotational constants A, B, C (GHz): 3.08388, 1.64671, 1.2149
Dipole moment mu (Debye): 3.6268
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 976.2508
Zero-point vibrational energy (Hartree): 0.105998
Internal energy at 0 K (Hartree): -378.708452
Internal energy at 298.15 K (Hartree): -378.700557
Enthalpy at 298.15 K (Hartree): -378.699613
Free energy at 298.15 K (Hartree): -378.74141
Heat capacity at 298.15 K (cal/mol K): 27.737
Atomization energy at 0 K (kcal/mol): -1406.0299233771
Atomization energy at 298.15 K (kcal/mol): -1413.518615783
Atomization enthalpy at 298.15 K (kcal/mol): -1421.223171285
Atomization free energy at 298.15 K (kcal/mol): -1312.709294933