Molecule SMILES: CC1=C(CCC1=O)CO
Rotational constants A, B, C (GHz): 2.68256, 1.30377, 0.89671
Dipole moment mu (Debye): 5.0284
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1278.2379
Zero-point vibrational energy (Hartree): 0.157842
Internal energy at 0 K (Hartree): -423.070492
Internal energy at 298.15 K (Hartree): -423.060761
Enthalpy at 298.15 K (Hartree): -423.059816
Free energy at 298.15 K (Hartree): -423.10626
Heat capacity at 298.15 K (cal/mol K): 34.236
Atomization energy at 0 K (kcal/mol): -1889.5551008001
Atomization energy at 298.15 K (kcal/mol): -1900.33570542
Atomization enthalpy at 298.15 K (kcal/mol): -1911.0039859291
Atomization free energy at 298.15 K (kcal/mol): -1762.4889208631