Molecule SMILES: CCC(O)C1CC(C)C1
Rotational constants A, B, C (GHz): 3.56547, 0.771, 0.69245
Dipole moment mu (Debye): 1.5206
Isotropic polarizability alpha (Bohr^3): 89.92
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1766.7852
Zero-point vibrational energy (Hartree): 0.227454
Internal energy at 0 K (Hartree): -389.492364
Internal energy at 298.15 K (Hartree): -389.481595
Enthalpy at 298.15 K (Hartree): -389.480651
Free energy at 298.15 K (Hartree): -389.528466
Heat capacity at 298.15 K (cal/mol K): 40.069
Atomization energy at 0 K (kcal/mol): -2289.9315706691
Atomization energy at 298.15 K (kcal/mol): -2305.3927649201
Atomization enthalpy at 298.15 K (kcal/mol): -2319.619648968
Atomization free energy at 298.15 K (kcal/mol): -2123.218117094