Molecule SMILES: O=CCOC1CN=CO1
Rotational constants A, B, C (GHz): 5.34994, 0.76645, 0.72632
Dipole moment mu (Debye): 1.8442
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1503.6595
Zero-point vibrational energy (Hartree): 0.122984
Internal energy at 0 K (Hartree): -475.032788
Internal energy at 298.15 K (Hartree): -475.024209
Enthalpy at 298.15 K (Hartree): -475.023265
Free energy at 298.15 K (Hartree): -475.068005
Heat capacity at 298.15 K (cal/mol K): 29.214
Atomization energy at 0 K (kcal/mol): -1580.9580972711
Atomization energy at 298.15 K (kcal/mol): -1589.794679009
Atomization enthalpy at 298.15 K (kcal/mol): -1598.684599012
Atomization free energy at 298.15 K (kcal/mol): -1473.038471942