Molecule SMILES: COC1(C)CNC(=O)O1
Rotational constants A, B, C (GHz): 2.70808, 1.33467, 1.18536
Dipole moment mu (Debye): 4.208
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1126.4297
Zero-point vibrational energy (Hartree): 0.146945
Internal energy at 0 K (Hartree): -476.277673
Internal energy at 298.15 K (Hartree): -476.268613
Enthalpy at 298.15 K (Hartree): -476.267668
Free energy at 298.15 K (Hartree): -476.31157
Heat capacity at 298.15 K (cal/mol K): 33.087
Atomization energy at 0 K (kcal/mol): -1734.2830188221
Atomization energy at 298.15 K (kcal/mol): -1744.594874219
Atomization enthalpy at 298.15 K (kcal/mol): -1754.670158723
Atomization free energy at 298.15 K (kcal/mol): -1612.164119841