Molecule SMILES: C1COC2(C1)CC=CC2
Rotational constants A, B, C (GHz): 3.5996, 1.24535, 1.19735
Dipole moment mu (Debye): 1.3649
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1144.1458
Zero-point vibrational energy (Hartree): 0.184645
Internal energy at 0 K (Hartree): -387.113943
Internal energy at 298.15 K (Hartree): -387.10602
Enthalpy at 298.15 K (Hartree): -387.105075
Free energy at 298.15 K (Hartree): -387.14689
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -2053.1542272081
Atomization energy at 298.15 K (kcal/mol): -2066.847101097
Atomization enthalpy at 298.15 K (kcal/mol): -2078.701373616
Atomization free energy at 298.15 K (kcal/mol): -1911.202906282