Molecule SMILES: CCC1=CCC2(C)OC12
Rotational constants A, B, C (GHz): 3.24098, 1.09176, 0.98127
Dipole moment mu (Debye): 1.7728
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1336.8288
Zero-point vibrational energy (Hartree): 0.1815
Internal energy at 0 K (Hartree): -387.096903
Internal energy at 298.15 K (Hartree): -387.087756
Enthalpy at 298.15 K (Hartree): -387.086812
Free energy at 298.15 K (Hartree): -387.130766
Heat capacity at 298.15 K (cal/mol K): 34.751
Atomization energy at 0 K (kcal/mol): -2042.4614738481
Atomization energy at 298.15 K (kcal/mol): -2055.3862767211
Atomization enthalpy at 298.15 K (kcal/mol): -2067.241176749
Atomization free energy at 298.15 K (kcal/mol): -1901.0849511661