Molecule SMILES: C1OC2C3CC=CC1C23
Rotational constants A, B, C (GHz): 2.57711, 2.08523, 1.59478
Dipole moment mu (Debye): 1.2876
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 913.8505
Zero-point vibrational energy (Hartree): 0.163138
Internal energy at 0 K (Hartree): -385.888283
Internal energy at 298.15 K (Hartree): -385.88163
Enthalpy at 298.15 K (Hartree): -385.880686
Free energy at 298.15 K (Hartree): -385.919181
Heat capacity at 298.15 K (cal/mol K): 27.694
Atomization energy at 0 K (kcal/mol): -1911.8931661821
Atomization energy at 298.15 K (kcal/mol): -1924.6058710131
Atomization enthalpy at 298.15 K (kcal/mol): -1935.274779031
Atomization free energy at 298.15 K (kcal/mol): -1782.0270410871