Molecule SMILES: COC1(CO)CN=CO1
Rotational constants A, B, C (GHz): 2.3743, 1.52833, 1.23345
Dipole moment mu (Debye): 1.7661
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1078.4809
Zero-point vibrational energy (Hartree): 0.147086
Internal energy at 0 K (Hartree): -476.224104
Internal energy at 298.15 K (Hartree): -476.215224
Enthalpy at 298.15 K (Hartree): -476.214279
Free energy at 298.15 K (Hartree): -476.25781
Heat capacity at 298.15 K (cal/mol K): 32.428
Atomization energy at 0 K (kcal/mol): -1700.6679892011
Atomization energy at 298.15 K (kcal/mol): -1711.092796218
Atomization enthalpy at 298.15 K (kcal/mol): -1721.168080722
Atomization free energy at 298.15 K (kcal/mol): -1578.429236001