Molecule SMILES: CC1CCC2(CO2)C1O
Rotational constants A, B, C (GHz): 2.84688, 1.30372, 1.13939
Dipole moment mu (Debye): 3.0071
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1180.6722
Zero-point vibrational energy (Hartree): 0.182185
Internal energy at 0 K (Hartree): -424.217948
Internal energy at 298.15 K (Hartree): -424.20885
Enthalpy at 298.15 K (Hartree): -424.207906
Free energy at 298.15 K (Hartree): -424.251754
Heat capacity at 298.15 K (cal/mol K): 34.735
Atomization energy at 0 K (kcal/mol): -1981.74244799
Atomization energy at 298.15 K (kcal/mol): -1994.6973712951
Atomization enthalpy at 298.15 K (kcal/mol): -2006.552271323
Atomization free energy at 298.15 K (kcal/mol): -1840.0741336231