Molecule SMILES: OC12CCC(O)(C1)C=C2
Rotational constants A, B, C (GHz): 3.04376, 1.47982, 1.38456
Dipole moment mu (Debye): 2.8074
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1009.4073
Zero-point vibrational energy (Hartree): 0.159642
Internal energy at 0 K (Hartree): -423.03001
Internal energy at 298.15 K (Hartree): -423.022046
Enthalpy at 298.15 K (Hartree): -423.021102
Free energy at 298.15 K (Hartree): -423.061635
Heat capacity at 298.15 K (cal/mol K): 32.859
Atomization energy at 0 K (kcal/mol): -1864.1522814621
Atomization energy at 298.15 K (kcal/mol): -1876.0416944851
Atomization enthalpy at 298.15 K (kcal/mol): -1886.710602503
Atomization free energy at 298.15 K (kcal/mol): -1734.4863317381