Molecule SMILES: CCOC12CC1CC=C2
Rotational constants A, B, C (GHz): 4.08823, 0.99468, 0.90852
Dipole moment mu (Debye): 0.8691
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1385.4815
Zero-point vibrational energy (Hartree): 0.182163
Internal energy at 0 K (Hartree): -387.081337
Internal energy at 298.15 K (Hartree): -387.072509
Enthalpy at 298.15 K (Hartree): -387.071565
Free energy at 298.15 K (Hartree): -387.115264
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -2032.6936687541
Atomization energy at 298.15 K (kcal/mol): -2045.8186469981
Atomization enthalpy at 298.15 K (kcal/mol): -2057.673547026
Atomization free energy at 298.15 K (kcal/mol): -1891.357306648