Molecule SMILES: OC1C2CC11OC=NC21
Rotational constants A, B, C (GHz): 3.16599, 1.6819, 1.50914
Dipole moment mu (Debye): 1.6033
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 905.232
Zero-point vibrational energy (Hartree): 0.125905
Internal energy at 0 K (Hartree): -437.797381
Internal energy at 298.15 K (Hartree): -437.790759
Enthalpy at 298.15 K (Hartree): -437.789815
Free energy at 298.15 K (Hartree): -437.82803
Heat capacity at 298.15 K (cal/mol K): 27.152
Atomization energy at 0 K (kcal/mol): -1569.913938871
Atomization energy at 298.15 K (kcal/mol): -1579.979183231
Atomization enthalpy at 298.15 K (kcal/mol): -1588.869103234
Atomization free energy at 298.15 K (kcal/mol): -1459.3838761021