Molecule SMILES: CC1C2CC3OC3C12
Rotational constants A, B, C (GHz): 3.25104, 2.17973, 1.94587
Dipole moment mu (Debye): 1.8108
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 798.3547
Zero-point vibrational energy (Hartree): 0.155389
Internal energy at 0 K (Hartree): -347.778239
Internal energy at 298.15 K (Hartree): -347.771417
Enthalpy at 298.15 K (Hartree): -347.770473
Free energy at 298.15 K (Hartree): -347.808943
Heat capacity at 298.15 K (cal/mol K): 27.195
Atomization energy at 0 K (kcal/mol): -1746.687616734
Atomization energy at 298.15 K (kcal/mol): -1758.4050922911
Atomization enthalpy at 298.15 K (kcal/mol): -1768.481631813
Atomization free energy at 298.15 K (kcal/mol): -1625.8268732981