Molecule SMILES: CC(C)C1(CC(=O)C1)C
Rotational constants A, B, C (GHz): 2.9667, 1.01989, 0.97091
Dipole moment mu (Debye): 3.0238
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1368.7008
Zero-point vibrational energy (Hartree): 0.202834
Internal energy at 0 K (Hartree): -388.312968
Internal energy at 298.15 K (Hartree): -388.302811
Enthalpy at 298.15 K (Hartree): -388.301867
Free energy at 298.15 K (Hartree): -388.347755
Heat capacity at 298.15 K (cal/mol K): 38.869
Atomization energy at 0 K (kcal/mol): -2177.7015860191
Atomization energy at 298.15 K (kcal/mol): -2191.7697102901
Atomization enthalpy at 298.15 K (kcal/mol): -2204.810602328
Atomization free energy at 298.15 K (kcal/mol): -2023.5339198811