Molecule SMILES: OC1COCC(O)C=C1
Rotational constants A, B, C (GHz): 2.15165, 1.73393, 1.45406
Dipole moment mu (Debye): 2.7797
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1009.8599
Zero-point vibrational energy (Hartree): 0.160924
Internal energy at 0 K (Hartree): -460.147594
Internal energy at 298.15 K (Hartree): -460.139421
Enthalpy at 298.15 K (Hartree): -460.138477
Free energy at 298.15 K (Hartree): -460.179859
Heat capacity at 298.15 K (cal/mol K): 32.253
Atomization energy at 0 K (kcal/mol): -1801.2614469551
Atomization energy at 298.15 K (kcal/mol): -1813.0190830881
Atomization enthalpy at 298.15 K (kcal/mol): -1823.6879911061
Atomization free energy at 298.15 K (kcal/mol): -1671.741079319