Molecule SMILES: CCOC1(C)CC=CC1
Rotational constants A, B, C (GHz): 3.1916, 0.98976, 0.96306
Dipole moment mu (Debye): 0.9012
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1403.1791
Zero-point vibrational energy (Hartree): 0.204696
Internal energy at 0 K (Hartree): -388.303841
Internal energy at 298.15 K (Hartree): -388.294132
Enthalpy at 298.15 K (Hartree): -388.293188
Free energy at 298.15 K (Hartree): -388.33852
Heat capacity at 298.15 K (cal/mol K): 36.901
Atomization energy at 0 K (kcal/mol): -2171.974311376
Atomization energy at 298.15 K (kcal/mol): -2186.323559679
Atomization enthalpy at 298.15 K (kcal/mol): -2199.364451717
Atomization free energy at 298.15 K (kcal/mol): -2017.738874266