Molecule SMILES: CCC12C3OC(C13)C2=O
Rotational constants A, B, C (GHz): 2.66666, 1.58222, 1.23839
Dipole moment mu (Debye): 3.4183
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1051.3048
Zero-point vibrational energy (Hartree): 0.134818
Internal energy at 0 K (Hartree): -421.775223
Internal energy at 298.15 K (Hartree): -421.767261
Enthalpy at 298.15 K (Hartree): -421.766317
Free energy at 298.15 K (Hartree): -421.808203
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1704.6137657931
Atomization energy at 298.15 K (kcal/mol): -1714.7273283461
Atomization enthalpy at 298.15 K (kcal/mol): -1724.2102443541
Atomization free energy at 298.15 K (kcal/mol): -1589.169052536