Molecule SMILES: CN=COCC1(C)CO1
Rotational constants A, B, C (GHz): 3.22113, 0.84601, 0.79685
Dipole moment mu (Debye): 3.1874
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1555.1544
Zero-point vibrational energy (Hartree): 0.16781
Internal energy at 0 K (Hartree): -440.259811
Internal energy at 298.15 K (Hartree): -440.249627
Enthalpy at 298.15 K (Hartree): -440.248683
Free energy at 298.15 K (Hartree): -440.295959
Heat capacity at 298.15 K (cal/mol K): 35.895
Atomization energy at 0 K (kcal/mol): -1859.4076859131
Atomization energy at 298.15 K (kcal/mol): -1870.791954191
Atomization enthalpy at 298.15 K (kcal/mol): -1882.053858214
Atomization free energy at 298.15 K (kcal/mol): -1725.586371591