Molecule SMILES: CC1=C(CCC1)C=O
Rotational constants A, B, C (GHz): 2.91969, 1.79824, 1.14936
Dipole moment mu (Debye): 3.7971
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1039.5274
Zero-point vibrational energy (Hartree): 0.15374
Internal energy at 0 K (Hartree): -347.846684
Internal energy at 298.15 K (Hartree): -347.838562
Enthalpy at 298.15 K (Hartree): -347.837618
Free energy at 298.15 K (Hartree): -347.879249
Heat capacity at 298.15 K (cal/mol K): 29.615
Atomization energy at 0 K (kcal/mol): -1789.637470239
Atomization energy at 298.15 K (kcal/mol): -1800.5391840961
Atomization enthalpy at 298.15 K (kcal/mol): -1810.615723618
Atomization free energy at 298.15 K (kcal/mol): -1669.9445210521