Molecule SMILES: C1C2CC1OCC=CC2
Rotational constants A, B, C (GHz): 2.38794, 1.93172, 1.36655
Dipole moment mu (Debye): 1.3775
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1012.1774
Zero-point vibrational energy (Hartree): 0.185183
Internal energy at 0 K (Hartree): -387.037934
Internal energy at 298.15 K (Hartree): -387.030532
Enthalpy at 298.15 K (Hartree): -387.029588
Free energy at 298.15 K (Hartree): -387.069207
Heat capacity at 298.15 K (cal/mol K): 31.16
Atomization energy at 0 K (kcal/mol): -2005.4578956271
Atomization energy at 298.15 K (kcal/mol): -2019.4777017051
Atomization enthalpy at 298.15 K (kcal/mol): -2031.332601733
Atomization free energy at 298.15 K (kcal/mol): -1862.4561246351