Molecule SMILES: C1C2CC1CC1OC1C2
Rotational constants A, B, C (GHz): 2.52325, 1.86703, 1.42936
Dipole moment mu (Debye): 1.6687
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 998.4249
Zero-point vibrational energy (Hartree): 0.186152
Internal energy at 0 K (Hartree): -387.075878
Internal energy at 298.15 K (Hartree): -387.068763
Enthalpy at 298.15 K (Hartree): -387.067819
Free energy at 298.15 K (Hartree): -387.106959
Heat capacity at 298.15 K (cal/mol K): 29.881
Atomization energy at 0 K (kcal/mol): -2029.2680971231
Atomization energy at 298.15 K (kcal/mol): -2043.4679982841
Atomization enthalpy at 298.15 K (kcal/mol): -2055.322898312
Atomization free energy at 298.15 K (kcal/mol): -1886.1458444031