Molecule SMILES: C1C23NC=NC12C1OC31
Rotational constants A, B, C (GHz): 3.86655, 1.74092, 1.65651
Dipole moment mu (Debye): 3.0596
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 831.1078
Zero-point vibrational energy (Hartree): 0.113915
Internal energy at 0 K (Hartree): -416.709097
Internal energy at 298.15 K (Hartree): -416.702781
Enthalpy at 298.15 K (Hartree): -416.701837
Free energy at 298.15 K (Hartree): -416.739227
Heat capacity at 298.15 K (cal/mol K): 26.411
Atomization energy at 0 K (kcal/mol): -1502.586615734
Atomization energy at 298.15 K (kcal/mol): -1511.9553251041
Atomization enthalpy at 298.15 K (kcal/mol): -1520.252249102
Atomization free energy at 298.15 K (kcal/mol): -1398.364273433