Molecule SMILES: CCC1CC2(CO2)C1O
Rotational constants A, B, C (GHz): 2.76342, 1.18583, 1.02299
Dipole moment mu (Debye): 1.9217
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1278.5187
Zero-point vibrational energy (Hartree): 0.181324
Internal energy at 0 K (Hartree): -424.196288
Internal energy at 298.15 K (Hartree): -424.187012
Enthalpy at 298.15 K (Hartree): -424.186067
Free energy at 298.15 K (Hartree): -424.230383
Heat capacity at 298.15 K (cal/mol K): 35.222
Atomization energy at 0 K (kcal/mol): -1968.1506030501
Atomization energy at 298.15 K (kcal/mol): -1980.9938297531
Atomization enthalpy at 298.15 K (kcal/mol): -1992.848102272
Atomization free energy at 298.15 K (kcal/mol): -1826.6636387841