Molecule SMILES: CC1C2CC3OC2C13C
Rotational constants A, B, C (GHz): 2.42288, 1.914, 1.41598
Dipole moment mu (Debye): 1.7558
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1016.5282
Zero-point vibrational energy (Hartree): 0.183568
Internal energy at 0 K (Hartree): -387.058404
Internal energy at 298.15 K (Hartree): -387.05055
Enthalpy at 298.15 K (Hartree): -387.049606
Free energy at 298.15 K (Hartree): -387.090186
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -2018.303004857
Atomization energy at 298.15 K (kcal/mol): -2032.0391768671
Atomization enthalpy at 298.15 K (kcal/mol): -2043.894076895
Atomization free energy at 298.15 K (kcal/mol): -1875.6206359461