Molecule SMILES: CC1CC2(C)CC1CO2
Rotational constants A, B, C (GHz): 2.75523, 1.49019, 1.32446
Dipole moment mu (Debye): 1.5307
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1116.6819
Zero-point vibrational energy (Hartree): 0.207543
Internal energy at 0 K (Hartree): -388.318729
Internal energy at 298.15 K (Hartree): -388.310354
Enthalpy at 298.15 K (Hartree): -388.30941
Free energy at 298.15 K (Hartree): -388.350999
Heat capacity at 298.15 K (cal/mol K): 34.26
Atomization energy at 0 K (kcal/mol): -2181.3166653681
Atomization energy at 298.15 K (kcal/mol): -2196.5030106771
Atomization enthalpy at 298.15 K (kcal/mol): -2209.543902715
Atomization free energy at 298.15 K (kcal/mol): -2025.5695590771