Molecule SMILES: CCCC1CC1(O)CC
Rotational constants A, B, C (GHz): 4.50694, 0.66746, 0.64084
Dipole moment mu (Debye): 1.2976
Isotropic polarizability alpha (Bohr^3): 90.56
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1917.6054
Zero-point vibrational energy (Hartree): 0.226481
Internal energy at 0 K (Hartree): -389.49031
Internal energy at 298.15 K (Hartree): -389.479056
Enthalpy at 298.15 K (Hartree): -389.478112
Free energy at 298.15 K (Hartree): -389.52693
Heat capacity at 298.15 K (cal/mol K): 41.392
Atomization energy at 0 K (kcal/mol): -2288.6426671831
Atomization energy at 298.15 K (kcal/mol): -2303.7995195691
Atomization enthalpy at 298.15 K (kcal/mol): -2318.026403617
Atomization free energy at 298.15 K (kcal/mol): -2122.2542632701