Molecule SMILES: COCC1CN=CO1
Rotational constants A, B, C (GHz): 5.63806, 1.14769, 1.03926
Dipole moment mu (Debye): 2.1748
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1139.8806
Zero-point vibrational energy (Hartree): 0.142644
Internal energy at 0 K (Hartree): -400.998887
Internal energy at 298.15 K (Hartree): -400.990842
Enthalpy at 298.15 K (Hartree): -400.989898
Free energy at 298.15 K (Hartree): -401.032416
Heat capacity at 298.15 K (cal/mol K): 27.814
Atomization energy at 0 K (kcal/mol): -1599.8661984591
Atomization energy at 298.15 K (kcal/mol): -1609.926422747
Atomization enthalpy at 298.15 K (kcal/mol): -1619.409966264
Atomization free energy at 298.15 K (kcal/mol): -1486.8995182431