Molecule SMILES: CC(COC=N)C#C
Rotational constants A, B, C (GHz): 5.84337, 0.89517, 0.80757
Dipole moment mu (Debye): 2.8133
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1377.613
Zero-point vibrational energy (Hartree): 0.139494
Internal energy at 0 K (Hartree): -363.826649
Internal energy at 298.15 K (Hartree): -363.8172
Enthalpy at 298.15 K (Hartree): -363.816256
Free energy at 298.15 K (Hartree): -363.862276
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -1628.46115608
Atomization energy at 298.15 K (kcal/mol): -1637.640985241
Atomization enthalpy at 298.15 K (kcal/mol): -1647.124528758
Atomization free energy at 298.15 K (kcal/mol): -1517.067013418