Molecule SMILES: C1CC12C(=NO)C=CN2
Rotational constants A, B, C (GHz): 2.50431, 1.61548, 1.06669
Dipole moment mu (Debye): 2.3765
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1110.0655
Zero-point vibrational energy (Hartree): 0.136422
Internal energy at 0 K (Hartree): -417.96297
Internal energy at 298.15 K (Hartree): -417.954921
Enthalpy at 298.15 K (Hartree): -417.953977
Free energy at 298.15 K (Hartree): -417.995351
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1661.551588177
Atomization energy at 298.15 K (kcal/mol): -1671.609929938
Atomization enthalpy at 298.15 K (kcal/mol): -1681.092845946
Atomization free energy at 298.15 K (kcal/mol): -1545.3708068631