Molecule SMILES: CC1CCC2(CN2)CO1
Rotational constants A, B, C (GHz): 3.56317, 1.15024, 1.00538
Dipole moment mu (Debye): 2.6109
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1275.3196
Zero-point vibrational energy (Hartree): 0.195783
Internal energy at 0 K (Hartree): -404.338989
Internal energy at 298.15 K (Hartree): -404.330443
Enthalpy at 298.15 K (Hartree): -404.329499
Free energy at 298.15 K (Hartree): -404.371795
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -2045.4258263641
Atomization energy at 298.15 K (kcal/mol): -2059.6156873811
Atomization enthalpy at 298.15 K (kcal/mol): -2072.063583414
Atomization free energy at 298.15 K (kcal/mol): -1896.3924388641