Molecule SMILES: CCC1(C)C=CC2OC12
Rotational constants A, B, C (GHz): 2.75154, 1.31344, 1.26748
Dipole moment mu (Debye): 1.7511
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1149.524
Zero-point vibrational energy (Hartree): 0.182033
Internal energy at 0 K (Hartree): -387.083096
Internal energy at 298.15 K (Hartree): -387.074293
Enthalpy at 298.15 K (Hartree): -387.073348
Free energy at 298.15 K (Hartree): -387.116205
Heat capacity at 298.15 K (cal/mol K): 34.378
Atomization energy at 0 K (kcal/mol): -2033.7974570851
Atomization energy at 298.15 K (kcal/mol): -2046.9381230541
Atomization enthalpy at 298.15 K (kcal/mol): -2058.792395573
Atomization free energy at 298.15 K (kcal/mol): -1891.9477926171