Molecule SMILES: CCCC1CC1(O)CO
Rotational constants A, B, C (GHz): 4.67115, 0.66837, 0.64181
Dipole moment mu (Debye): 2.0002
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1848.1757
Zero-point vibrational energy (Hartree): 0.203418
Internal energy at 0 K (Hartree): -425.412763
Internal energy at 298.15 K (Hartree): -425.401882
Enthalpy at 298.15 K (Hartree): -425.400938
Free energy at 298.15 K (Hartree): -425.44902
Heat capacity at 298.15 K (cal/mol K): 39.799
Atomization energy at 0 K (kcal/mol): -2103.6479939111
Atomization energy at 298.15 K (kcal/mol): -2117.2611741571
Atomization enthalpy at 298.15 K (kcal/mol): -2130.302066195
Atomization free energy at 298.15 K (kcal/mol): -1950.1467423311