Molecule SMILES: O=C1CCC2CC1O2
Rotational constants A, B, C (GHz): 3.46402, 2.2355, 1.74641
Dipole moment mu (Debye): 2.938
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 779.8369
Zero-point vibrational energy (Hartree): 0.132373
Internal energy at 0 K (Hartree): -383.747737
Internal energy at 298.15 K (Hartree): -383.741313
Enthalpy at 298.15 K (Hartree): -383.740368
Free energy at 298.15 K (Hartree): -383.778414
Heat capacity at 298.15 K (cal/mol K): 25.059
Atomization energy at 0 K (kcal/mol): -1591.214104367
Atomization energy at 298.15 K (kcal/mol): -1601.403595509
Atomization enthalpy at 298.15 K (kcal/mol): -1610.293515512
Atomization free energy at 298.15 K (kcal/mol): -1483.4513562881