Molecule SMILES: OC(COC1CC1)C=O
Rotational constants A, B, C (GHz): 3.36787, 0.82867, 0.77819
Dipole moment mu (Debye): 2.4215
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1518.7281
Zero-point vibrational energy (Hartree): 0.156556
Internal energy at 0 K (Hartree): -460.13663
Internal energy at 298.15 K (Hartree): -460.127056
Enthalpy at 298.15 K (Hartree): -460.126112
Free energy at 298.15 K (Hartree): -460.172443
Heat capacity at 298.15 K (cal/mol K): 34.318
Atomization energy at 0 K (kcal/mol): -1794.3814382791
Atomization energy at 298.15 K (kcal/mol): -1805.259934303
Atomization enthalpy at 298.15 K (kcal/mol): -1815.928842321
Atomization free energy at 298.15 K (kcal/mol): -1667.087472575