Molecule SMILES: C1C2CC1C1OCC1=C2
Rotational constants A, B, C (GHz): 3.36555, 1.67015, 1.41868
Dipole moment mu (Debye): 1.4871
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 964.5904
Zero-point vibrational energy (Hartree): 0.162545
Internal energy at 0 K (Hartree): -385.844151
Internal energy at 298.15 K (Hartree): -385.83758
Enthalpy at 298.15 K (Hartree): -385.836636
Free energy at 298.15 K (Hartree): -385.87473
Heat capacity at 298.15 K (cal/mol K): 27.813
Atomization energy at 0 K (kcal/mol): -1884.1999389941
Atomization energy at 298.15 K (kcal/mol): -1896.9640995631
Atomization enthalpy at 298.15 K (kcal/mol): -1907.633007581
Atomization free energy at 298.15 K (kcal/mol): -1754.1336385281