Molecule SMILES: NC1C2COC12C#N
Rotational constants A, B, C (GHz): 3.58547, 1.79429, 1.48201
Dipole moment mu (Debye): 3.6838
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 854.507
Zero-point vibrational energy (Hartree): 0.108028
Internal energy at 0 K (Hartree): -378.674517
Internal energy at 298.15 K (Hartree): -378.667371
Enthalpy at 298.15 K (Hartree): -378.666427
Free energy at 298.15 K (Hartree): -378.705803
Heat capacity at 298.15 K (cal/mol K): 26.513
Atomization energy at 0 K (kcal/mol): -1384.735405462
Atomization energy at 298.15 K (kcal/mol): -1392.694102109
Atomization enthalpy at 298.15 K (kcal/mol): -1400.398657611
Atomization free energy at 298.15 K (kcal/mol): -1290.36558197