Molecule SMILES: CC1(C)OCC(=N)O1
Rotational constants A, B, C (GHz): 3.71002, 1.68131, 1.5636
Dipole moment mu (Debye): 2.3576
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 900.7322
Zero-point vibrational energy (Hartree): 0.141126
Internal energy at 0 K (Hartree): -401.030547
Internal energy at 298.15 K (Hartree): -401.022569
Enthalpy at 298.15 K (Hartree): -401.021625
Free energy at 298.15 K (Hartree): -401.062703
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1619.7331333991
Atomization energy at 298.15 K (kcal/mol): -1629.83540079
Atomization enthalpy at 298.15 K (kcal/mol): -1639.318944307
Atomization free energy at 298.15 K (kcal/mol): -1505.904883326