Molecule SMILES: CC1=C2C=CCC2OC1
Rotational constants A, B, C (GHz): 2.8154, 1.61358, 1.08165
Dipole moment mu (Debye): 1.538
Isotropic polarizability alpha (Bohr^3): 87.53
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1128.0772
Zero-point vibrational energy (Hartree): 0.160628
Internal energy at 0 K (Hartree): -385.907392
Internal energy at 298.15 K (Hartree): -385.899549
Enthalpy at 298.15 K (Hartree): -385.898605
Free energy at 298.15 K (Hartree): -385.93964
Heat capacity at 298.15 K (cal/mol K): 30.372
Atomization energy at 0 K (kcal/mol): -1923.8842356631
Atomization energy at 298.15 K (kcal/mol): -1935.8502047841
Atomization enthalpy at 298.15 K (kcal/mol): -1946.519112802
Atomization free energy at 298.15 K (kcal/mol): -1794.8652477181