Molecule SMILES: CC(C)C1(CCC1)C=O
Rotational constants A, B, C (GHz): 2.0638, 1.36902, 1.17365
Dipole moment mu (Debye): 2.6046
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1243.7693
Zero-point vibrational energy (Hartree): 0.20382
Internal energy at 0 K (Hartree): -388.29884
Internal energy at 298.15 K (Hartree): -388.288663
Enthalpy at 298.15 K (Hartree): -388.287719
Free energy at 298.15 K (Hartree): -388.334051
Heat capacity at 298.15 K (cal/mol K): 37.735
Atomization energy at 0 K (kcal/mol): -2168.836138867
Atomization energy at 298.15 K (kcal/mol): -2182.8917129581
Atomization enthalpy at 298.15 K (kcal/mol): -2195.932604996
Atomization free energy at 298.15 K (kcal/mol): -2014.9345365451