Molecule SMILES: CC1=COC(=N)C=C1O
Rotational constants A, B, C (GHz): 3.13, 1.37811, 0.9625
Dipole moment mu (Debye): 3.1073
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1170.5315
Zero-point vibrational energy (Hartree): 0.124826
Internal energy at 0 K (Hartree): -437.929481
Internal energy at 298.15 K (Hartree): -437.921445
Enthalpy at 298.15 K (Hartree): -437.920501
Free energy at 298.15 K (Hartree): -437.961904
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1652.8078777711
Atomization energy at 298.15 K (kcal/mol): -1661.985824405
Atomization enthalpy at 298.15 K (kcal/mol): -1670.875744408
Atomization free energy at 298.15 K (kcal/mol): -1543.391015968