Molecule SMILES: C1C2CC=CC3OC1C23
Rotational constants A, B, C (GHz): 2.67721, 2.07103, 1.46912
Dipole moment mu (Debye): 2.0055
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 933.6227
Zero-point vibrational energy (Hartree): 0.162635
Internal energy at 0 K (Hartree): -385.871271
Internal energy at 298.15 K (Hartree): -385.864657
Enthalpy at 298.15 K (Hartree): -385.863713
Free energy at 298.15 K (Hartree): -385.90207
Heat capacity at 298.15 K (cal/mol K): 27.728
Atomization energy at 0 K (kcal/mol): -1901.217983074
Atomization energy at 298.15 K (kcal/mol): -1913.9551607561
Atomization enthalpy at 298.15 K (kcal/mol): -1924.624068774
Atomization free energy at 298.15 K (kcal/mol): -1771.2897345881