Molecule SMILES: CCC1CC1CO
Rotational constants A, B, C (GHz): 6.20363, 1.27572, 1.17202
Dipole moment mu (Debye): 1.3906
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 1062.5686
Zero-point vibrational energy (Hartree): 0.17088
Internal energy at 0 K (Hartree): -310.902465
Internal energy at 298.15 K (Hartree): -310.89399
Enthalpy at 298.15 K (Hartree): -310.893045
Free energy at 298.15 K (Hartree): -310.935426
Heat capacity at 298.15 K (cal/mol K): 30.41
Atomization energy at 0 K (kcal/mol): -1728.145980802
Atomization energy at 298.15 K (kcal/mol): -1739.714109217
Atomization enthalpy at 298.15 K (kcal/mol): -1750.383644744
Atomization free energy at 298.15 K (kcal/mol): -1604.4576818121