Molecule SMILES: CCOC12CC1C=CC2
Rotational constants A, B, C (GHz): 4.08495, 1.00885, 0.91552
Dipole moment mu (Debye): 1.004
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1366.4899
Zero-point vibrational energy (Hartree): 0.182171
Internal energy at 0 K (Hartree): -387.081831
Internal energy at 298.15 K (Hartree): -387.073052
Enthalpy at 298.15 K (Hartree): -387.072108
Free energy at 298.15 K (Hartree): -387.115538
Heat capacity at 298.15 K (cal/mol K): 33.749
Atomization energy at 0 K (kcal/mol): -2033.0036582001
Atomization energy at 298.15 K (kcal/mol): -2046.159384385
Atomization enthalpy at 298.15 K (kcal/mol): -2058.014284413
Atomization free energy at 298.15 K (kcal/mol): -1891.529244114