Molecule SMILES: CC12CC1CC1CC1O2
Rotational constants A, B, C (GHz): 2.92125, 1.57151, 1.26886
Dipole moment mu (Debye): 1.3573
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1079.2042
Zero-point vibrational energy (Hartree): 0.183591
Internal energy at 0 K (Hartree): -387.069645
Internal energy at 298.15 K (Hartree): -387.061749
Enthalpy at 298.15 K (Hartree): -387.060805
Free energy at 298.15 K (Hartree): -387.101502
Heat capacity at 298.15 K (cal/mol K): 32.522
Atomization energy at 0 K (kcal/mol): -2025.356833526
Atomization energy at 298.15 K (kcal/mol): -2039.0666501581
Atomization enthalpy at 298.15 K (kcal/mol): -2050.921550186
Atomization free energy at 298.15 K (kcal/mol): -1882.7215277901