Molecule SMILES: OC1C(O)C2C=CCC12
Rotational constants A, B, C (GHz): 2.42979, 1.77098, 1.42272
Dipole moment mu (Debye): 2.203
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 987.5867
Zero-point vibrational energy (Hartree): 0.161283
Internal energy at 0 K (Hartree): -423.021684
Internal energy at 298.15 K (Hartree): -423.014056
Enthalpy at 298.15 K (Hartree): -423.013112
Free energy at 298.15 K (Hartree): -423.054072
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1858.9276415281
Atomization energy at 298.15 K (kcal/mol): -1871.027897575
Atomization enthalpy at 298.15 K (kcal/mol): -1881.696805593
Atomization free energy at 298.15 K (kcal/mol): -1729.7404811711