Molecule SMILES: O=CCCC12CC1CO2
Rotational constants A, B, C (GHz): 4.96578, 0.74687, 0.70756
Dipole moment mu (Debye): 3.3071
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1590.8525
Zero-point vibrational energy (Hartree): 0.157537
Internal energy at 0 K (Hartree): -422.992004
Internal energy at 298.15 K (Hartree): -422.983093
Enthalpy at 298.15 K (Hartree): -422.982149
Free energy at 298.15 K (Hartree): -423.026994
Heat capacity at 298.15 K (cal/mol K): 32.176
Atomization energy at 0 K (kcal/mol): -1840.3031744081
Atomization energy at 298.15 K (kcal/mol): -1851.5983364081
Atomization enthalpy at 298.15 K (kcal/mol): -1862.267244426
Atomization free energy at 298.15 K (kcal/mol): -1712.748792469