Molecule SMILES: CC(C)C(C)O
Rotational constants A, B, C (GHz): 4.47958, 2.66966, 2.28942
Dipole moment mu (Debye): 1.414
Isotropic polarizability alpha (Bohr^3): 59.83
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 675.0478
Zero-point vibrational energy (Hartree): 0.164151
Internal energy at 0 K (Hartree): -272.843742
Internal energy at 298.15 K (Hartree): -272.8356
Enthalpy at 298.15 K (Hartree): -272.834656
Free energy at 298.15 K (Hartree): -272.875156
Heat capacity at 298.15 K (cal/mol K): 29.475
Atomization energy at 0 K (kcal/mol): -1595.144820743
Atomization energy at 298.15 K (kcal/mol): -1606.032729402
Atomization enthalpy at 298.15 K (kcal/mol): -1616.110523942
Atomization free energy at 298.15 K (kcal/mol): -1479.612883735