Molecule SMILES: CC(C)(C)C1CC(=O)C1
Rotational constants A, B, C (GHz): 3.18483, 0.97109, 0.90871
Dipole moment mu (Debye): 3.0318
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1411.5056
Zero-point vibrational energy (Hartree): 0.202645
Internal energy at 0 K (Hartree): -388.311775
Internal energy at 298.15 K (Hartree): -388.301574
Enthalpy at 298.15 K (Hartree): -388.30063
Free energy at 298.15 K (Hartree): -388.346756
Heat capacity at 298.15 K (cal/mol K): 38.93
Atomization energy at 0 K (kcal/mol): -2176.9529677821
Atomization energy at 298.15 K (kcal/mol): -2190.9934816571
Atomization enthalpy at 298.15 K (kcal/mol): -2204.034373695
Atomization free energy at 298.15 K (kcal/mol): -2022.9070383901