Molecule SMILES: C(C1CC1)C12CCC1O2
Rotational constants A, B, C (GHz): 4.24105, 0.94435, 0.86412
Dipole moment mu (Debye): 1.6759
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1413.045
Zero-point vibrational energy (Hartree): 0.182378
Internal energy at 0 K (Hartree): -387.042358
Internal energy at 298.15 K (Hartree): -387.033791
Enthalpy at 298.15 K (Hartree): -387.032847
Free energy at 298.15 K (Hartree): -387.076314
Heat capacity at 298.15 K (cal/mol K): 32.897
Atomization energy at 0 K (kcal/mol): -2008.233995443
Atomization energy at 298.15 K (kcal/mol): -2021.5227535361
Atomization enthalpy at 298.15 K (kcal/mol): -2033.377653564
Atomization free energy at 298.15 K (kcal/mol): -1866.9158310981