Molecule SMILES: CCC(=O)C1CC(C)C1
Rotational constants A, B, C (GHz): 4.29612, 0.76532, 0.73768
Dipole moment mu (Debye): 2.5206
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1690.4917
Zero-point vibrational energy (Hartree): 0.204033
Internal energy at 0 K (Hartree): -388.314425
Internal energy at 298.15 K (Hartree): -388.304057
Enthalpy at 298.15 K (Hartree): -388.303113
Free energy at 298.15 K (Hartree): -388.351238
Heat capacity at 298.15 K (cal/mol K): 37.486
Atomization energy at 0 K (kcal/mol): -2178.6158666321
Atomization energy at 298.15 K (kcal/mol): -2192.551586504
Atomization enthalpy at 298.15 K (kcal/mol): -2205.592478542
Atomization free energy at 298.15 K (kcal/mol): -2025.719533728