Molecule SMILES: CC(O)C(C)C(C)C=O
Rotational constants A, B, C (GHz): 2.45109, 0.95931, 0.90685
Dipole moment mu (Debye): 3.4865
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1464.7669
Zero-point vibrational energy (Hartree): 0.201741
Internal energy at 0 K (Hartree): -425.442504
Internal energy at 298.15 K (Hartree): -425.431139
Enthalpy at 298.15 K (Hartree): -425.430195
Free energy at 298.15 K (Hartree): -425.479226
Heat capacity at 298.15 K (cal/mol K): 40.919
Atomization energy at 0 K (kcal/mol): -2122.3107390801
Atomization energy at 298.15 K (kcal/mol): -2135.6202049701
Atomization enthalpy at 298.15 K (kcal/mol): -2148.661097008
Atomization free energy at 298.15 K (kcal/mol): -1969.101279185