Molecule SMILES: CC1C(N1C)C(C)=NO
Rotational constants A, B, C (GHz): 3.09261, 0.85924, 0.82474
Dipole moment mu (Debye): 1.269
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1533.6296
Zero-point vibrational energy (Hartree): 0.179445
Internal energy at 0 K (Hartree): -420.345298
Internal energy at 298.15 K (Hartree): -420.334679
Enthalpy at 298.15 K (Hartree): -420.333735
Free energy at 298.15 K (Hartree): -420.380964
Heat capacity at 298.15 K (cal/mol K): 38.394
Atomization energy at 0 K (kcal/mol): -1900.7806093011
Atomization energy at 298.15 K (kcal/mol): -1912.7804639081
Atomization enthalpy at 298.15 K (kcal/mol): -1924.635363936
Atomization free energy at 298.15 K (kcal/mol): -1759.9192715081