Molecule SMILES: CC(C)CC(=O)C1CO1
Rotational constants A, B, C (GHz): 4.06042, 0.76331, 0.72126
Dipole moment mu (Debye): 3.1435
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1659.3104
Zero-point vibrational energy (Hartree): 0.179415
Internal energy at 0 K (Hartree): -424.226108
Internal energy at 298.15 K (Hartree): -424.215874
Enthalpy at 298.15 K (Hartree): -424.21493
Free energy at 298.15 K (Hartree): -424.262375
Heat capacity at 298.15 K (cal/mol K): 36.534
Atomization energy at 0 K (kcal/mol): -1986.8629214301
Atomization energy at 298.15 K (kcal/mol): -1999.1049945111
Atomization enthalpy at 298.15 K (kcal/mol): -2010.959894539
Atomization free energy at 298.15 K (kcal/mol): -1846.7389067121