Molecule SMILES: CC12C3CC(C)(C13)C2=O
Rotational constants A, B, C (GHz): 2.60624, 1.74137, 1.28
Dipole moment mu (Debye): 3.2226
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1051.6709
Zero-point vibrational energy (Hartree): 0.158176
Internal energy at 0 K (Hartree): -385.876959
Internal energy at 298.15 K (Hartree): -385.868421
Enthalpy at 298.15 K (Hartree): -385.867477
Free energy at 298.15 K (Hartree): -385.909643
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1904.7872542661
Atomization energy at 298.15 K (kcal/mol): -1916.3171046321
Atomization enthalpy at 298.15 K (kcal/mol): -1926.98601265
Atomization free energy at 298.15 K (kcal/mol): -1776.0418602451