Molecule SMILES: CC1CC2(CN2C)C1O
Rotational constants A, B, C (GHz): 2.98242, 1.13574, 1.05829
Dipole moment mu (Debye): 1.9357
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1289.6773
Zero-point vibrational energy (Hartree): 0.192529
Internal energy at 0 K (Hartree): -404.303534
Internal energy at 298.15 K (Hartree): -404.29378
Enthalpy at 298.15 K (Hartree): -404.292836
Free energy at 298.15 K (Hartree): -404.33781
Heat capacity at 298.15 K (cal/mol K): 36.964
Atomization energy at 0 K (kcal/mol): -2023.1774947691
Atomization energy at 298.15 K (kcal/mol): -2036.6093249141
Atomization enthalpy at 298.15 K (kcal/mol): -2049.057220947
Atomization free energy at 298.15 K (kcal/mol): -1875.0665454991