Molecule SMILES: C1C2CC3CC(C3)OC12
Rotational constants A, B, C (GHz): 2.57813, 1.86048, 1.4268
Dipole moment mu (Debye): 1.3916
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 998.3859
Zero-point vibrational energy (Hartree): 0.185389
Internal energy at 0 K (Hartree): -387.058983
Internal energy at 298.15 K (Hartree): -387.051654
Enthalpy at 298.15 K (Hartree): -387.05071
Free energy at 298.15 K (Hartree): -387.090518
Heat capacity at 298.15 K (cal/mol K): 30.549
Atomization energy at 0 K (kcal/mol): -2018.6663325681
Atomization energy at 298.15 K (kcal/mol): -2032.7319468031
Atomization enthalpy at 298.15 K (kcal/mol): -2044.586846831
Atomization free energy at 298.15 K (kcal/mol): -1875.828968934