Molecule SMILES: CC1CC2(CO2)CC1O
Rotational constants A, B, C (GHz): 2.78052, 1.3467, 1.16888
Dipole moment mu (Debye): 2.7899
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1159.4256
Zero-point vibrational energy (Hartree): 0.182535
Internal energy at 0 K (Hartree): -424.222906
Internal energy at 298.15 K (Hartree): -424.214094
Enthalpy at 298.15 K (Hartree): -424.21315
Free energy at 298.15 K (Hartree): -424.256202
Heat capacity at 298.15 K (cal/mol K): 34.483
Atomization energy at 0 K (kcal/mol): -1984.8536376121
Atomization energy at 298.15 K (kcal/mol): -1997.9880284911
Atomization enthalpy at 298.15 K (kcal/mol): -2009.842928519
Atomization free energy at 298.15 K (kcal/mol): -1842.865293655