Molecule SMILES: CN=C1OCC1(C)O
Rotational constants A, B, C (GHz): 3.38104, 1.55369, 1.37821
Dipole moment mu (Debye): 0.9988
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 987.0951
Zero-point vibrational energy (Hartree): 0.13995
Internal energy at 0 K (Hartree): -400.992923
Internal energy at 298.15 K (Hartree): -400.983894
Enthalpy at 298.15 K (Hartree): -400.98295
Free energy at 298.15 K (Hartree): -401.026697
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1596.1237347831
Atomization energy at 298.15 K (kcal/mol): -1605.566490215
Atomization enthalpy at 298.15 K (kcal/mol): -1615.050033732
Atomization free energy at 298.15 K (kcal/mol): -1483.310794272