Molecule SMILES: OC12CC(O)(C1)C1NC21
Rotational constants A, B, C (GHz): 2.62853, 1.78293, 1.34051
Dipole moment mu (Debye): 1.8256
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 975.2969
Zero-point vibrational energy (Hartree): 0.148175
Internal energy at 0 K (Hartree): -439.023344
Internal energy at 298.15 K (Hartree): -439.01585
Enthalpy at 298.15 K (Hartree): -439.014905
Free energy at 298.15 K (Hartree): -439.054535
Heat capacity at 298.15 K (cal/mol K): 31.519
Atomization energy at 0 K (kcal/mol): -1711.3651351241
Atomization energy at 298.15 K (kcal/mol): -1722.660297124
Atomization enthalpy at 298.15 K (kcal/mol): -1732.735581628
Atomization free energy at 298.15 K (kcal/mol): -1587.804220461