Molecule SMILES: CCC(C)(C)CC=O
Rotational constants A, B, C (GHz): 3.91095, 1.10256, 1.08774
Dipole moment mu (Debye): 2.6724
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1224.6232
Zero-point vibrational energy (Hartree): 0.197096
Internal energy at 0 K (Hartree): -350.225762
Internal energy at 298.15 K (Hartree): -350.215558
Enthalpy at 298.15 K (Hartree): -350.214614
Free energy at 298.15 K (Hartree): -350.261076
Heat capacity at 298.15 K (cal/mol K): 36.918
Atomization energy at 0 K (kcal/mol): -2026.827087113
Atomization energy at 298.15 K (kcal/mol): -2039.9765382081
Atomization enthalpy at 298.15 K (kcal/mol): -2052.42506175
Atomization free energy at 298.15 K (kcal/mol): -1882.1172366231