Molecule SMILES: OCC1CC=CNC1=O
Rotational constants A, B, C (GHz): 2.57814, 1.47914, 1.08519
Dipole moment mu (Debye): 4.207
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1124.3354
Zero-point vibrational energy (Hartree): 0.149632
Internal energy at 0 K (Hartree): -439.131781
Internal energy at 298.15 K (Hartree): -439.123494
Enthalpy at 298.15 K (Hartree): -439.12255
Free energy at 298.15 K (Hartree): -439.165038
Heat capacity at 298.15 K (cal/mol K): 31.408
Atomization energy at 0 K (kcal/mol): -1779.4103285571
Atomization energy at 298.15 K (kcal/mol): -1790.2078759201
Atomization enthalpy at 298.15 K (kcal/mol): -1800.283787933
Atomization free energy at 298.15 K (kcal/mol): -1657.1458474881