Molecule SMILES: CC1(C=O)C=CCC1O
Rotational constants A, B, C (GHz): 2.40257, 1.43814, 1.22097
Dipole moment mu (Debye): 3.1839
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1108.2349
Zero-point vibrational energy (Hartree): 0.157703
Internal energy at 0 K (Hartree): -423.044863
Internal energy at 298.15 K (Hartree): -423.035746
Enthalpy at 298.15 K (Hartree): -423.034802
Free energy at 298.15 K (Hartree): -423.078775
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -1873.4726726391
Atomization energy at 298.15 K (kcal/mol): -1884.6385677851
Atomization enthalpy at 298.15 K (kcal/mol): -1895.307475803
Atomization free energy at 298.15 K (kcal/mol): -1745.241835998