Molecule SMILES: CC(C)C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.43207, 1.75664, 1.46262
Dipole moment mu (Debye): 2.8121
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1001.2866
Zero-point vibrational energy (Hartree): 0.172595
Internal energy at 0 K (Hartree): -386.157331
Internal energy at 298.15 K (Hartree): -386.147143
Enthalpy at 298.15 K (Hartree): -386.146198
Free energy at 298.15 K (Hartree): -386.191962
Heat capacity at 298.15 K (cal/mol K): 36.744
Atomization energy at 0 K (kcal/mol): -1847.5527858851
Atomization energy at 298.15 K (kcal/mol): -1858.9345441271
Atomization enthalpy at 298.15 K (kcal/mol): -1870.19644815
Atomization free energy at 298.15 K (kcal/mol): -1715.529284848