Molecule SMILES: CC1CC2(CN2)C1(C)O
Rotational constants A, B, C (GHz): 2.39961, 1.418, 1.20404
Dipole moment mu (Debye): 1.7026
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1176.1014
Zero-point vibrational energy (Hartree): 0.19246
Internal energy at 0 K (Hartree): -404.318291
Internal energy at 298.15 K (Hartree): -404.308458
Enthalpy at 298.15 K (Hartree): -404.307513
Free energy at 298.15 K (Hartree): -404.352225
Heat capacity at 298.15 K (cal/mol K): 37.785
Atomization energy at 0 K (kcal/mol): -2032.437645082
Atomization energy at 298.15 K (kcal/mol): -2045.819902016
Atomization enthalpy at 298.15 K (kcal/mol): -2058.26717054
Atomization free energy at 298.15 K (kcal/mol): -1884.112087734