Molecule SMILES: C1C2CC=CC3COC123
Rotational constants A, B, C (GHz): 2.57599, 1.90393, 1.30376
Dipole moment mu (Debye): 1.5655
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1006.5246
Zero-point vibrational energy (Hartree): 0.161344
Internal energy at 0 K (Hartree): -385.867239
Internal energy at 298.15 K (Hartree): -385.860013
Enthalpy at 298.15 K (Hartree): -385.859068
Free energy at 298.15 K (Hartree): -385.89879
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1898.687866786
Atomization energy at 298.15 K (kcal/mol): -1911.0410089601
Atomization enthalpy at 298.15 K (kcal/mol): -1921.709289469
Atomization free energy at 298.15 K (kcal/mol): -1769.2315050681