Molecule SMILES: CN1CC11CC(=O)C1O
Rotational constants A, B, C (GHz): 2.60582, 1.34446, 1.14651
Dipole moment mu (Debye): 4.4246
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1135.9083
Zero-point vibrational energy (Hartree): 0.145558
Internal energy at 0 K (Hartree): -439.049167
Internal energy at 298.15 K (Hartree): -439.040385
Enthalpy at 298.15 K (Hartree): -439.039441
Free energy at 298.15 K (Hartree): -439.082605
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1727.5693000311
Atomization energy at 298.15 K (kcal/mol): -1738.0562304391
Atomization enthalpy at 298.15 K (kcal/mol): -1748.132142452
Atomization free energy at 298.15 K (kcal/mol): -1605.418398091