Molecule SMILES: CN=C1OC(C)C1C
Rotational constants A, B, C (GHz): 3.41544, 1.51512, 1.18275
Dipole moment mu (Debye): 2.301
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1088.2257
Zero-point vibrational energy (Hartree): 0.164053
Internal energy at 0 K (Hartree): -365.071234
Internal energy at 298.15 K (Hartree): -365.062097
Enthalpy at 298.15 K (Hartree): -365.061152
Free energy at 298.15 K (Hartree): -365.105183
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -1781.597824931
Atomization energy at 298.15 K (kcal/mol): -1792.750542388
Atomization enthalpy at 298.15 K (kcal/mol): -1803.419450406
Atomization free energy at 298.15 K (kcal/mol): -1655.779760395