Molecule SMILES: CC1CC2=CCOC12
Rotational constants A, B, C (GHz): 3.52211, 2.04453, 1.68903
Dipole moment mu (Debye): 1.3703
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 843.9188
Zero-point vibrational energy (Hartree): 0.154693
Internal energy at 0 K (Hartree): -347.777688
Internal energy at 298.15 K (Hartree): -347.770537
Enthalpy at 298.15 K (Hartree): -347.769593
Free energy at 298.15 K (Hartree): -347.808814
Heat capacity at 298.15 K (cal/mol K): 27.74
Atomization energy at 0 K (kcal/mol): -1746.3418592751
Atomization energy at 298.15 K (kcal/mol): -1757.8528843711
Atomization enthalpy at 298.15 K (kcal/mol): -1767.929423893
Atomization free energy at 298.15 K (kcal/mol): -1625.745924637