Molecule SMILES: CC1CCC(=O)OCO1
Rotational constants A, B, C (GHz): 3.12512, 1.23132, 0.97405
Dipole moment mu (Debye): 4.4969
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1227.469
Zero-point vibrational energy (Hartree): 0.16002
Internal energy at 0 K (Hartree): -460.207502
Internal energy at 298.15 K (Hartree): -460.199102
Enthalpy at 298.15 K (Hartree): -460.198158
Free energy at 298.15 K (Hartree): -460.240639
Heat capacity at 298.15 K (cal/mol K): 31.825
Atomization energy at 0 K (kcal/mol): -1838.8542561271
Atomization energy at 298.15 K (kcal/mol): -1850.469447717
Atomization enthalpy at 298.15 K (kcal/mol): -1861.1383557351
Atomization free energy at 298.15 K (kcal/mol): -1709.881076339