Molecule SMILES: CCCC1CC(CO)C1
Rotational constants A, B, C (GHz): 5.2749, 0.57353, 0.55789
Dipole moment mu (Debye): 1.2241
Isotropic polarizability alpha (Bohr^3): 90.47
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 2100.7259
Zero-point vibrational energy (Hartree): 0.228067
Internal energy at 0 K (Hartree): -389.485601
Internal energy at 298.15 K (Hartree): -389.474857
Enthalpy at 298.15 K (Hartree): -389.473913
Free energy at 298.15 K (Hartree): -389.522256
Heat capacity at 298.15 K (cal/mol K): 39.239
Atomization energy at 0 K (kcal/mol): -2285.687727302
Atomization energy at 298.15 K (kcal/mol): -2301.1646092781
Atomization enthalpy at 298.15 K (kcal/mol): -2315.391493326
Atomization free energy at 298.15 K (kcal/mol): -2119.3212862041