Molecule SMILES: CC1C(=O)CC=C1CO
Rotational constants A, B, C (GHz): 3.0372, 1.14171, 0.86987
Dipole moment mu (Debye): 3.286
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1317.6147
Zero-point vibrational energy (Hartree): 0.157703
Internal energy at 0 K (Hartree): -423.05703
Internal energy at 298.15 K (Hartree): -423.047634
Enthalpy at 298.15 K (Hartree): -423.046689
Free energy at 298.15 K (Hartree): -423.091666
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -1881.1075746421
Atomization energy at 298.15 K (kcal/mol): -1892.0983947771
Atomization enthalpy at 298.15 K (kcal/mol): -1902.766675286
Atomization free energy at 298.15 K (kcal/mol): -1753.331054517