Molecule SMILES: C1C2CC11C=CCOC21
Rotational constants A, B, C (GHz): 3.23018, 1.73668, 1.39726
Dipole moment mu (Debye): 1.1765
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 969.4696
Zero-point vibrational energy (Hartree): 0.162107
Internal energy at 0 K (Hartree): -385.833384
Internal energy at 298.15 K (Hartree): -385.826734
Enthalpy at 298.15 K (Hartree): -385.82579
Free energy at 298.15 K (Hartree): -385.864059
Heat capacity at 298.15 K (cal/mol K): 28.184
Atomization energy at 0 K (kcal/mol): -1877.4435495911
Atomization energy at 298.15 K (kcal/mol): -1890.1581369491
Atomization enthalpy at 298.15 K (kcal/mol): -1900.827044967
Atomization free energy at 298.15 K (kcal/mol): -1747.4374899891