Molecule SMILES: O=C1CCC2CC2CO1
Rotational constants A, B, C (GHz): 3.21648, 1.34793, 1.04243
Dipole moment mu (Debye): 4.495
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1150.4913
Zero-point vibrational energy (Hartree): 0.161428
Internal energy at 0 K (Hartree): -423.051146
Internal energy at 298.15 K (Hartree): -423.043371
Enthalpy at 298.15 K (Hartree): -423.042427
Free energy at 298.15 K (Hartree): -423.083824
Heat capacity at 298.15 K (cal/mol K): 30.372
Atomization energy at 0 K (kcal/mol): -1877.4153116861
Atomization energy at 298.15 K (kcal/mol): -1889.42332391
Atomization enthalpy at 298.15 K (kcal/mol): -1900.092231928
Atomization free energy at 298.15 K (kcal/mol): -1748.410128939