Molecule SMILES: COCCC1OC1C#N
Rotational constants A, B, C (GHz): 3.69923, 0.7023, 0.63069
Dipole moment mu (Debye): 4.1848
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1754.8212
Zero-point vibrational energy (Hartree): 0.145487
Internal energy at 0 K (Hartree): -439.058827
Internal energy at 298.15 K (Hartree): -439.049086
Enthalpy at 298.15 K (Hartree): -439.048142
Free energy at 298.15 K (Hartree): -439.094906
Heat capacity at 298.15 K (cal/mol K): 33.316
Atomization energy at 0 K (kcal/mol): -1733.6310369711
Atomization energy at 298.15 K (kcal/mol): -1743.5161862481
Atomization enthalpy at 298.15 K (kcal/mol): -1753.592098261
Atomization free energy at 298.15 K (kcal/mol): -1613.1373863