Molecule SMILES: CC1OC1C1CN=CO1
Rotational constants A, B, C (GHz): 3.42709, 1.25837, 1.08802
Dipole moment mu (Debye): 2.8111
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1148.8769
Zero-point vibrational energy (Hartree): 0.147955
Internal energy at 0 K (Hartree): -439.076355
Internal energy at 298.15 K (Hartree): -439.067993
Enthalpy at 298.15 K (Hartree): -439.067049
Free energy at 298.15 K (Hartree): -439.11038
Heat capacity at 298.15 K (cal/mol K): 30.249
Atomization energy at 0 K (kcal/mol): -1744.6300147231
Atomization energy at 298.15 K (kcal/mol): -1755.380498911
Atomization enthalpy at 298.15 K (kcal/mol): -1765.456410924
Atomization free energy at 298.15 K (kcal/mol): -1622.8474605661