Molecule SMILES: CC1(C=O)C(O)C2CN12
Rotational constants A, B, C (GHz): 2.37701, 1.49802, 1.35518
Dipole moment mu (Debye): 1.6635
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1046.4037
Zero-point vibrational energy (Hartree): 0.145421
Internal energy at 0 K (Hartree): -439.04149
Internal energy at 298.15 K (Hartree): -439.032463
Enthalpy at 298.15 K (Hartree): -439.031519
Free energy at 298.15 K (Hartree): -439.075325
Heat capacity at 298.15 K (cal/mol K): 33.291
Atomization energy at 0 K (kcal/mol): -1722.7519134381
Atomization energy at 298.15 K (kcal/mol): -1733.085104141
Atomization enthalpy at 298.15 K (kcal/mol): -1743.161016154
Atomization free energy at 298.15 K (kcal/mol): -1600.850132571