Molecule SMILES: CCC1=C(C)C2OC2C1
Rotational constants A, B, C (GHz): 2.58745, 1.31597, 0.96537
Dipole moment mu (Debye): 1.9599
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1291.2256
Zero-point vibrational energy (Hartree): 0.181788
Internal energy at 0 K (Hartree): -387.094306
Internal energy at 298.15 K (Hartree): -387.085125
Enthalpy at 298.15 K (Hartree): -387.08418
Free energy at 298.15 K (Hartree): -387.128501
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -2040.8318329751
Atomization energy at 298.15 K (kcal/mol): -2053.7353005421
Atomization enthalpy at 298.15 K (kcal/mol): -2065.589573061
Atomization free energy at 298.15 K (kcal/mol): -1899.6636432811