Molecule SMILES: OC(CC1CC1O)C=O
Rotational constants A, B, C (GHz): 3.58489, 0.81304, 0.7625
Dipole moment mu (Debye): 3.3142
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1520.274
Zero-point vibrational energy (Hartree): 0.156789
Internal energy at 0 K (Hartree): -460.14856
Internal energy at 298.15 K (Hartree): -460.138875
Enthalpy at 298.15 K (Hartree): -460.137931
Free energy at 298.15 K (Hartree): -460.183984
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1801.8676206491
Atomization energy at 298.15 K (kcal/mol): -1812.676463174
Atomization enthalpy at 298.15 K (kcal/mol): -1823.345371192
Atomization free energy at 298.15 K (kcal/mol): -1674.3295539441