Molecule SMILES: CC12OC=NC1CC=C2
Rotational constants A, B, C (GHz): 2.37321, 2.0157, 1.49074
Dipole moment mu (Debye): 1.7897
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 951.0469
Zero-point vibrational energy (Hartree): 0.149591
Internal energy at 0 K (Hartree): -401.986867
Internal energy at 298.15 K (Hartree): -401.979494
Enthalpy at 298.15 K (Hartree): -401.97855
Free energy at 298.15 K (Hartree): -402.018527
Heat capacity at 298.15 K (cal/mol K): 29.186
Atomization energy at 0 K (kcal/mol): -1825.151342094
Atomization energy at 298.15 K (kcal/mol): -1836.523060192
Atomization enthalpy at 298.15 K (kcal/mol): -1846.598972205
Atomization free energy at 298.15 K (kcal/mol): -1702.140752824