Molecule SMILES: CC1CCCC2CC1O2
Rotational constants A, B, C (GHz): 2.46417, 1.63041, 1.22868
Dipole moment mu (Debye): 1.5562
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1132.9441
Zero-point vibrational energy (Hartree): 0.208749
Internal energy at 0 K (Hartree): -388.298694
Internal energy at 298.15 K (Hartree): -388.290621
Enthalpy at 298.15 K (Hartree): -388.289676
Free energy at 298.15 K (Hartree): -388.33077
Heat capacity at 298.15 K (cal/mol K): 33.143
Atomization energy at 0 K (kcal/mol): -2168.7445225531
Atomization energy at 298.15 K (kcal/mol): -2184.1203755801
Atomization enthalpy at 298.15 K (kcal/mol): -2197.160640109
Atomization free energy at 298.15 K (kcal/mol): -2012.875679516