Molecule SMILES: CC(=O)C(C)(C)C1CC1
Rotational constants A, B, C (GHz): 2.44409, 1.21268, 1.09907
Dipole moment mu (Debye): 2.4717
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1284.0973
Zero-point vibrational energy (Hartree): 0.202701
Internal energy at 0 K (Hartree): -388.302002
Internal energy at 298.15 K (Hartree): -388.291405
Enthalpy at 298.15 K (Hartree): -388.290461
Free energy at 298.15 K (Hartree): -388.337753
Heat capacity at 298.15 K (cal/mol K): 39.59
Atomization energy at 0 K (kcal/mol): -2170.8203223251
Atomization energy at 298.15 K (kcal/mol): -2184.612342636
Atomization enthalpy at 298.15 K (kcal/mol): -2197.653234674
Atomization free energy at 298.15 K (kcal/mol): -2017.257574863