Molecule SMILES: CC(C)C(C)CC=O
Rotational constants A, B, C (GHz): 3.76736, 1.05019, 0.87358
Dipole moment mu (Debye): 2.8603
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1360.941
Zero-point vibrational energy (Hartree): 0.197046
Internal energy at 0 K (Hartree): -350.226754
Internal energy at 298.15 K (Hartree): -350.216433
Enthalpy at 298.15 K (Hartree): -350.215489
Free energy at 298.15 K (Hartree): -350.262676
Heat capacity at 298.15 K (cal/mol K): 36.636
Atomization energy at 0 K (kcal/mol): -2027.4495760411
Atomization energy at 298.15 K (kcal/mol): -2040.5256085831
Atomization enthalpy at 298.15 K (kcal/mol): -2052.974132125
Atomization free energy at 298.15 K (kcal/mol): -1883.1212510231