Molecule SMILES: CC1=C(C)OC(=N)O1
Rotational constants A, B, C (GHz): 3.38926, 1.93384, 1.25046
Dipole moment mu (Debye): 4.3565
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 945.7439
Zero-point vibrational energy (Hartree): 0.118015
Internal energy at 0 K (Hartree): -399.837637
Internal energy at 298.15 K (Hartree): -399.829883
Enthalpy at 298.15 K (Hartree): -399.828939
Free energy at 298.15 K (Hartree): -399.869566
Heat capacity at 298.15 K (cal/mol K): 28.208
Atomization energy at 0 K (kcal/mol): -1499.022992123
Atomization energy at 298.15 K (kcal/mol): -1507.488716042
Atomization enthalpy at 298.15 K (kcal/mol): -1515.786267549
Atomization free energy at 298.15 K (kcal/mol): -1398.4232592791