Molecule SMILES: C1CC2=CCOC12
Rotational constants A, B, C (GHz): 5.57608, 2.7894, 2.06748
Dipole moment mu (Debye): 1.4778
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 642.373
Zero-point vibrational energy (Hartree): 0.12671
Internal energy at 0 K (Hartree): -308.486071
Internal energy at 298.15 K (Hartree): -308.48036
Enthalpy at 298.15 K (Hartree): -308.479416
Free energy at 298.15 K (Hartree): -308.515392
Heat capacity at 298.15 K (cal/mol K): 22.194
Atomization energy at 0 K (kcal/mol): -1467.540238084
Atomization energy at 298.15 K (kcal/mol): -1477.2885903991
Atomization enthalpy at 298.15 K (kcal/mol): -1485.586769415
Atomization free energy at 298.15 K (kcal/mol): -1368.3097298781