Molecule SMILES: OCC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 5.57118, 1.22768, 1.06586
Dipole moment mu (Debye): 3.8051
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1067.9265
Zero-point vibrational energy (Hartree): 0.130665
Internal energy at 0 K (Hartree): -383.770755
Internal energy at 298.15 K (Hartree): -383.763062
Enthalpy at 298.15 K (Hartree): -383.762118
Free energy at 298.15 K (Hartree): -383.803323
Heat capacity at 298.15 K (cal/mol K): 28.03
Atomization energy at 0 K (kcal/mol): -1605.6581065291
Atomization energy at 298.15 K (kcal/mol): -1615.05128875
Atomization enthalpy at 298.15 K (kcal/mol): -1623.941836262
Atomization free energy at 298.15 K (kcal/mol): -1499.081977969