Molecule SMILES: CCC1=CC2OC2(C)C1
Rotational constants A, B, C (GHz): 3.4968, 1.06078, 0.91192
Dipole moment mu (Debye): 2.0055
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1371.6553
Zero-point vibrational energy (Hartree): 0.181538
Internal energy at 0 K (Hartree): -387.097308
Internal energy at 298.15 K (Hartree): -387.088201
Enthalpy at 298.15 K (Hartree): -387.087257
Free energy at 298.15 K (Hartree): -387.131144
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -2042.715614993
Atomization energy at 298.15 K (kcal/mol): -2055.6655182261
Atomization enthalpy at 298.15 K (kcal/mol): -2067.520418254
Atomization free energy at 298.15 K (kcal/mol): -1901.3221495681