Molecule SMILES: CC(C=O)C1CC(C)C1
Rotational constants A, B, C (GHz): 2.90659, 0.90447, 0.7495
Dipole moment mu (Debye): 2.8058
Isotropic polarizability alpha (Bohr^3): 87.28
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1595.042
Zero-point vibrational energy (Hartree): 0.203625
Internal energy at 0 K (Hartree): -388.30133
Internal energy at 298.15 K (Hartree): -388.291002
Enthalpy at 298.15 K (Hartree): -388.290058
Free energy at 298.15 K (Hartree): -388.337553
Heat capacity at 298.15 K (cal/mol K): 37.543
Atomization energy at 0 K (kcal/mol): -2170.3986362771
Atomization energy at 298.15 K (kcal/mol): -2184.359456509
Atomization enthalpy at 298.15 K (kcal/mol): -2197.400348547
Atomization free energy at 298.15 K (kcal/mol): -2017.132073063