Molecule SMILES: CN=C1OC(C)CC1C
Rotational constants A, B, C (GHz): 2.21494, 1.38505, 1.02858
Dipole moment mu (Debye): 2.6643
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1292.3086
Zero-point vibrational energy (Hartree): 0.193554
Internal energy at 0 K (Hartree): -404.382334
Internal energy at 298.15 K (Hartree): -404.372256
Enthalpy at 298.15 K (Hartree): -404.371312
Free energy at 298.15 K (Hartree): -404.418213
Heat capacity at 298.15 K (cal/mol K): 36.318
Atomization energy at 0 K (kcal/mol): -2072.625203969
Atomization energy at 298.15 K (kcal/mol): -2085.853721198
Atomization enthalpy at 298.15 K (kcal/mol): -2098.301617231
Atomization free energy at 298.15 K (kcal/mol): -1925.520151626