Molecule SMILES: CC(C)C(=O)C1CC1C
Rotational constants A, B, C (GHz): 2.82701, 1.00267, 0.95262
Dipole moment mu (Debye): 2.4906
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1429.9355
Zero-point vibrational energy (Hartree): 0.203554
Internal energy at 0 K (Hartree): -388.314205
Internal energy at 298.15 K (Hartree): -388.303593
Enthalpy at 298.15 K (Hartree): -388.302648
Free energy at 298.15 K (Hartree): -388.350363
Heat capacity at 298.15 K (cal/mol K): 38.834
Atomization energy at 0 K (kcal/mol): -2178.4778146521
Atomization energy at 298.15 K (kcal/mol): -2192.260422328
Atomization enthalpy at 298.15 K (kcal/mol): -2205.300686857
Atomization free energy at 298.15 K (kcal/mol): -2025.1704633531