Molecule SMILES: C1CC(=O)C=C1CCO
Rotational constants A, B, C (GHz): 4.64515, 0.73941, 0.67504
Dipole moment mu (Debye): 4.1304
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1638.8446
Zero-point vibrational energy (Hartree): 0.15885
Internal energy at 0 K (Hartree): -423.064893
Internal energy at 298.15 K (Hartree): -423.055566
Enthalpy at 298.15 K (Hartree): -423.054622
Free energy at 298.15 K (Hartree): -423.100543
Heat capacity at 298.15 K (cal/mol K): 33.163
Atomization energy at 0 K (kcal/mol): -1886.0416779091
Atomization energy at 298.15 K (kcal/mol): -1897.075796165
Atomization enthalpy at 298.15 K (kcal/mol): -1907.744704183
Atomization free energy at 298.15 K (kcal/mol): -1758.9014519101