Molecule SMILES: CC1(CC1)C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.25261, 1.34124, 1.19812
Dipole moment mu (Debye): 2.5314
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1212.5359
Zero-point vibrational energy (Hartree): 0.202592
Internal energy at 0 K (Hartree): -388.294517
Internal energy at 298.15 K (Hartree): -388.283976
Enthalpy at 298.15 K (Hartree): -388.283032
Free energy at 298.15 K (Hartree): -388.330022
Heat capacity at 298.15 K (cal/mol K): 39.614
Atomization energy at 0 K (kcal/mol): -2166.12341746
Atomization energy at 298.15 K (kcal/mol): -2179.9505782751
Atomization enthalpy at 298.15 K (kcal/mol): -2192.991470313
Atomization free energy at 298.15 K (kcal/mol): -2012.406302784