Molecule SMILES: C1C23OC=NC12CC=C3
Rotational constants A, B, C (GHz): 3.23726, 1.89891, 1.63685
Dipole moment mu (Debye): 1.4616
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 856.4031
Zero-point vibrational energy (Hartree): 0.126907
Internal energy at 0 K (Hartree): -400.743063
Internal energy at 298.15 K (Hartree): -400.736853
Enthalpy at 298.15 K (Hartree): -400.735909
Free energy at 298.15 K (Hartree): -400.773232
Heat capacity at 298.15 K (cal/mol K): 26.06
Atomization energy at 0 K (kcal/mol): -1672.504757772
Atomization energy at 298.15 K (kcal/mol): -1682.829163349
Atomization enthalpy at 298.15 K (kcal/mol): -1691.719083352
Atomization free energy at 298.15 K (kcal/mol): -1561.929514355