Molecule SMILES: C1CC2CC1CCOC2
Rotational constants A, B, C (GHz): 2.2201, 1.89072, 1.44293
Dipole moment mu (Debye): 1.1843
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1043.2264
Zero-point vibrational energy (Hartree): 0.210688
Internal energy at 0 K (Hartree): -388.312129
Internal energy at 298.15 K (Hartree): -388.304552
Enthalpy at 298.15 K (Hartree): -388.303607
Free energy at 298.15 K (Hartree): -388.343858
Heat capacity at 298.15 K (cal/mol K): 31.409
Atomization energy at 0 K (kcal/mol): -2177.1751059681
Atomization energy at 298.15 K (kcal/mol): -2192.8622034591
Atomization enthalpy at 298.15 K (kcal/mol): -2205.902467988
Atomization free energy at 298.15 K (kcal/mol): -2021.0885173081