Molecule SMILES: C1C2CC=CC3OC2C13
Rotational constants A, B, C (GHz): 2.45139, 2.19682, 1.77566
Dipole moment mu (Debye): 1.565
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 879.9595
Zero-point vibrational energy (Hartree): 0.162822
Internal energy at 0 K (Hartree): -385.862956
Internal energy at 298.15 K (Hartree): -385.856563
Enthalpy at 298.15 K (Hartree): -385.855619
Free energy at 298.15 K (Hartree): -385.893225
Heat capacity at 298.15 K (cal/mol K): 27.587
Atomization energy at 0 K (kcal/mol): -1896.0002457391
Atomization energy at 298.15 K (kcal/mol): -1908.8761029101
Atomization enthalpy at 298.15 K (kcal/mol): -1919.545010928
Atomization free energy at 298.15 K (kcal/mol): -1765.739417483