Molecule SMILES: O=CC1CC2=CCOC12
Rotational constants A, B, C (GHz): 2.69549, 1.55884, 1.43571
Dipole moment mu (Debye): 1.9752
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 985.9088
Zero-point vibrational energy (Hartree): 0.135832
Internal energy at 0 K (Hartree): -421.800778
Internal energy at 298.15 K (Hartree): -421.793067
Enthalpy at 298.15 K (Hartree): -421.792122
Free energy at 298.15 K (Hartree): -421.833467
Heat capacity at 298.15 K (cal/mol K): 28.762
Atomization energy at 0 K (kcal/mol): -1720.6497582881
Atomization energy at 298.15 K (kcal/mol): -1730.9208256001
Atomization enthalpy at 298.15 K (kcal/mol): -1740.403114099
Atomization free energy at 298.15 K (kcal/mol): -1605.022439912