Molecule SMILES: C1OC2C3CC=CC23O1
Rotational constants A, B, C (GHz): 3.95885, 1.51203, 1.27197
Dipole moment mu (Debye): 1.1785
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 989.6634
Zero-point vibrational energy (Hartree): 0.137744
Internal energy at 0 K (Hartree): -421.806075
Internal energy at 298.15 K (Hartree): -421.799321
Enthalpy at 298.15 K (Hartree): -421.798377
Free energy at 298.15 K (Hartree): -421.837005
Heat capacity at 298.15 K (cal/mol K): 27.277
Atomization energy at 0 K (kcal/mol): -1723.9736734611
Atomization energy at 298.15 K (kcal/mol): -1734.8452668861
Atomization enthalpy at 298.15 K (kcal/mol): -1744.328182894
Atomization free energy at 298.15 K (kcal/mol): -1607.2425667541