Molecule SMILES: CC1C(C)C2(CN2)C1O
Rotational constants A, B, C (GHz): 1.94248, 1.82615, 1.18014
Dipole moment mu (Debye): 2.8918
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1149.9058
Zero-point vibrational energy (Hartree): 0.194082
Internal energy at 0 K (Hartree): -404.316311
Internal energy at 298.15 K (Hartree): -404.306942
Enthalpy at 298.15 K (Hartree): -404.305998
Free energy at 298.15 K (Hartree): -404.349938
Heat capacity at 298.15 K (cal/mol K): 36.383
Atomization energy at 0 K (kcal/mol): -2031.1951772621
Atomization energy at 298.15 K (kcal/mol): -2044.8685983721
Atomization enthalpy at 298.15 K (kcal/mol): -2057.316494405
Atomization free energy at 298.15 K (kcal/mol): -1882.6769746511