Molecule SMILES: CC1CC=CCOCO1
Rotational constants A, B, C (GHz): 2.52355, 1.46652, 1.04505
Dipole moment mu (Debye): 2.1213
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1200.0436
Zero-point vibrational energy (Hartree): 0.183578
Internal energy at 0 K (Hartree): -424.221905
Internal energy at 298.15 K (Hartree): -424.213278
Enthalpy at 298.15 K (Hartree): -424.212334
Free energy at 298.15 K (Hartree): -424.254805
Heat capacity at 298.15 K (cal/mol K): 33.58
Atomization energy at 0 K (kcal/mol): -1984.2255011031
Atomization energy at 298.15 K (kcal/mol): -1997.4759811471
Atomization enthalpy at 298.15 K (kcal/mol): -2009.330881175
Atomization free energy at 298.15 K (kcal/mol): -1841.988663582