Molecule SMILES: CC12C3N1CC2C3=NO
Rotational constants A, B, C (GHz): 3.37608, 1.25057, 1.16161
Dipole moment mu (Debye): 1.5794
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1115.8576
Zero-point vibrational energy (Hartree): 0.135604
Internal energy at 0 K (Hartree): -417.896475
Internal energy at 298.15 K (Hartree): -417.888537
Enthalpy at 298.15 K (Hartree): -417.887593
Free energy at 298.15 K (Hartree): -417.92878
Heat capacity at 298.15 K (cal/mol K): 30.66
Atomization energy at 0 K (kcal/mol): -1619.8253772221
Atomization energy at 298.15 K (kcal/mol): -1629.9533724821
Atomization enthalpy at 298.15 K (kcal/mol): -1639.43628849
Atomization free energy at 298.15 K (kcal/mol): -1503.5969052241