Molecule SMILES: Cc1coc(=NC)o1
Rotational constants A, B, C (GHz): 6.64087, 1.3315, 1.12459
Dipole moment mu (Debye): 3.3431
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1049.2774
Zero-point vibrational energy (Hartree): 0.117679
Internal energy at 0 K (Hartree): -399.819713
Internal energy at 298.15 K (Hartree): -399.811664
Enthalpy at 298.15 K (Hartree): -399.81072
Free energy at 298.15 K (Hartree): -399.853181
Heat capacity at 298.15 K (cal/mol K): 27.942
Atomization energy at 0 K (kcal/mol): -1487.775520807
Atomization energy at 298.15 K (kcal/mol): -1496.056129571
Atomization enthalpy at 298.15 K (kcal/mol): -1504.353681078
Atomization free energy at 298.15 K (kcal/mol): -1388.141524314