Molecule SMILES: CCOC1CN=CO1
Rotational constants A, B, C (GHz): 5.4731, 1.19459, 1.09791
Dipole moment mu (Debye): 2.3203
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1115.3633
Zero-point vibrational energy (Hartree): 0.14254
Internal energy at 0 K (Hartree): -401.014859
Internal energy at 298.15 K (Hartree): -401.006963
Enthalpy at 298.15 K (Hartree): -401.006018
Free energy at 298.15 K (Hartree): -401.04798
Heat capacity at 298.15 K (cal/mol K): 27.937
Atomization energy at 0 K (kcal/mol): -1609.8887722071
Atomization energy at 298.15 K (kcal/mol): -1620.042495336
Atomization enthalpy at 298.15 K (kcal/mol): -1629.525411344
Atomization free energy at 298.15 K (kcal/mol): -1496.666068319