Molecule SMILES: OC1CC(O)C=C1
Rotational constants A, B, C (GHz): 5.38382, 1.95351, 1.61657
Dipole moment mu (Debye): 1.2877
Isotropic polarizability alpha (Bohr^3): 58.18
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 762.9675
Zero-point vibrational energy (Hartree): 0.125543
Internal energy at 0 K (Hartree): -345.655745
Internal energy at 298.15 K (Hartree): -345.648913
Enthalpy at 298.15 K (Hartree): -345.647969
Free energy at 298.15 K (Hartree): -345.686551
Heat capacity at 298.15 K (cal/mol K): 25.757
Atomization energy at 0 K (kcal/mol): -1437.3363473871
Atomization energy at 298.15 K (kcal/mol): -1446.380634604
Atomization enthalpy at 298.15 K (kcal/mol): -1454.67881362
Atomization free energy at 298.15 K (kcal/mol): -1338.7816663741