Molecule SMILES: COC12CC3(O)C1NC23
Rotational constants A, B, C (GHz): 3.46493, 1.35006, 1.15573
Dipole moment mu (Debye): 2.3879
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1093.4902
Zero-point vibrational energy (Hartree): 0.146704
Internal energy at 0 K (Hartree): -438.971022
Internal energy at 298.15 K (Hartree): -438.962782
Enthalpy at 298.15 K (Hartree): -438.961838
Free energy at 298.15 K (Hartree): -439.003741
Heat capacity at 298.15 K (cal/mol K): 31.649
Atomization energy at 0 K (kcal/mol): -1678.5326092261
Atomization energy at 298.15 K (kcal/mol): -1689.359649512
Atomization enthalpy at 298.15 K (kcal/mol): -1699.435561525
Atomization free energy at 298.15 K (kcal/mol): -1555.9305283151