Molecule SMILES: C1C2C3OC=NC2C13
Rotational constants A, B, C (GHz): 4.69347, 2.40387, 1.95858
Dipole moment mu (Debye): 1.8857
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 694.8342
Zero-point vibrational energy (Hartree): 0.122673
Internal energy at 0 K (Hartree): -362.627565
Internal energy at 298.15 K (Hartree): -362.622328
Enthalpy at 298.15 K (Hartree): -362.621384
Free energy at 298.15 K (Hartree): -362.656603
Heat capacity at 298.15 K (cal/mol K): 21.891
Atomization energy at 0 K (kcal/mol): -1503.8767742381
Atomization energy at 298.15 K (kcal/mol): -1513.922565819
Atomization enthalpy at 298.15 K (kcal/mol): -1522.220117326
Atomization free energy at 298.15 K (kcal/mol): -1401.718936547