Molecule SMILES: CC1C2OC3C1(C)C23C
Rotational constants A, B, C (GHz): 2.32706, 1.69279, 1.31201
Dipole moment mu (Debye): 1.9493
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1099.7111
Zero-point vibrational energy (Hartree): 0.180963
Internal energy at 0 K (Hartree): -387.039747
Internal energy at 298.15 K (Hartree): -387.030678
Enthalpy at 298.15 K (Hartree): -387.029734
Free energy at 298.15 K (Hartree): -387.072845
Heat capacity at 298.15 K (cal/mol K): 34.807
Atomization energy at 0 K (kcal/mol): -2006.595569444
Atomization energy at 298.15 K (kcal/mol): -2019.5693180191
Atomization enthalpy at 298.15 K (kcal/mol): -2031.424218047
Atomization free energy at 298.15 K (kcal/mol): -1864.739002377