Molecule SMILES: CC(C)CC(=O)C1CC1
Rotational constants A, B, C (GHz): 3.96996, 0.76907, 0.7232
Dipole moment mu (Debye): 2.4167
Isotropic polarizability alpha (Bohr^3): 87.73
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1702.5771
Zero-point vibrational energy (Hartree): 0.203652
Internal energy at 0 K (Hartree): -388.313664
Internal energy at 298.15 K (Hartree): -388.303213
Enthalpy at 298.15 K (Hartree): -388.302269
Free energy at 298.15 K (Hartree): -388.350099
Heat capacity at 298.15 K (cal/mol K): 38.186
Atomization energy at 0 K (kcal/mol): -2178.1383322831
Atomization energy at 298.15 K (kcal/mol): -2192.0219689081
Atomization enthalpy at 298.15 K (kcal/mol): -2205.062860946
Atomization free energy at 298.15 K (kcal/mol): -2025.0048009771