Molecule SMILES: CN1C2CC(=O)C(O)C12
Rotational constants A, B, C (GHz): 2.30578, 1.72041, 1.4394
Dipole moment mu (Debye): 1.9924
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 991.49
Zero-point vibrational energy (Hartree): 0.147233
Internal energy at 0 K (Hartree): -439.075117
Internal energy at 298.15 K (Hartree): -439.066807
Enthalpy at 298.15 K (Hartree): -439.065863
Free energy at 298.15 K (Hartree): -439.107803
Heat capacity at 298.15 K (cal/mol K): 31.693
Atomization energy at 0 K (kcal/mol): -1743.853158581
Atomization energy at 298.15 K (kcal/mol): -1754.636273237
Atomization enthalpy at 298.15 K (kcal/mol): -1764.71218525
Atomization free energy at 298.15 K (kcal/mol): -1621.230369873