Molecule SMILES: CCC(O)C(C)(C)CC
Rotational constants A, B, C (GHz): 2.69897, 0.93366, 0.85415
Dipole moment mu (Debye): 1.3531
Isotropic polarizability alpha (Bohr^3): 92.04
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1582.3077
Zero-point vibrational energy (Hartree): 0.249041
Internal energy at 0 K (Hartree): -390.704637
Internal energy at 298.15 K (Hartree): -390.692605
Enthalpy at 298.15 K (Hartree): -390.691661
Free energy at 298.15 K (Hartree): -390.741214
Heat capacity at 298.15 K (cal/mol K): 45.104
Atomization energy at 0 K (kcal/mol): -2422.792168712
Atomization energy at 298.15 K (kcal/mol): -2439.237924584
Atomization enthalpy at 298.15 K (kcal/mol): -2454.650800642
Atomization free energy at 298.15 K (kcal/mol): -2243.00582014