Molecule SMILES: CC12NC1C1OC21C
Rotational constants A, B, C (GHz): 3.06942, 2.39654, 1.64192
Dipole moment mu (Debye): 3.4458
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 831.214
Zero-point vibrational energy (Hartree): 0.140298
Internal energy at 0 K (Hartree): -363.770328
Internal energy at 298.15 K (Hartree): -363.762758
Enthalpy at 298.15 K (Hartree): -363.761814
Free energy at 298.15 K (Hartree): -363.801565
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1593.119221691
Atomization energy at 298.15 K (kcal/mol): -1603.4781402631
Atomization enthalpy at 298.15 K (kcal/mol): -1612.96168378
Atomization free energy at 298.15 K (kcal/mol): -1478.970314519