Molecule SMILES: CC1CC2(C)C3OC1C23
Rotational constants A, B, C (GHz): 3.02883, 1.55677, 1.25493
Dipole moment mu (Debye): 1.6943
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1088.7003
Zero-point vibrational energy (Hartree): 0.183178
Internal energy at 0 K (Hartree): -387.068363
Internal energy at 298.15 K (Hartree): -387.060304
Enthalpy at 298.15 K (Hartree): -387.05936
Free energy at 298.15 K (Hartree): -387.100369
Heat capacity at 298.15 K (cal/mol K): 32.574
Atomization energy at 0 K (kcal/mol): -2024.552366988
Atomization energy at 298.15 K (kcal/mol): -2038.1598996531
Atomization enthalpy at 298.15 K (kcal/mol): -2050.014799681
Atomization free energy at 298.15 K (kcal/mol): -1882.0105600931