Molecule SMILES: CCCC1CC1CO
Rotational constants A, B, C (GHz): 4.70959, 0.82594, 0.76154
Dipole moment mu (Debye): 1.3482
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1566.3038
Zero-point vibrational energy (Hartree): 0.199222
Internal energy at 0 K (Hartree): -350.191056
Internal energy at 298.15 K (Hartree): -350.18122
Enthalpy at 298.15 K (Hartree): -350.180276
Free energy at 298.15 K (Hartree): -350.226301
Heat capacity at 298.15 K (cal/mol K): 35.294
Atomization energy at 0 K (kcal/mol): -2005.0487597591
Atomization energy at 298.15 K (kcal/mol): -2018.4291341661
Atomization enthalpy at 298.15 K (kcal/mol): -2030.877657708
Atomization free energy at 298.15 K (kcal/mol): -1860.295611148