Molecule SMILES: C1CNC(=O)C12COC2
Rotational constants A, B, C (GHz): 2.7494, 1.53329, 1.17845
Dipole moment mu (Debye): 4.6607
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1068.0643
Zero-point vibrational energy (Hartree): 0.149844
Internal energy at 0 K (Hartree): -439.108265
Internal energy at 298.15 K (Hartree): -439.100335
Enthalpy at 298.15 K (Hartree): -439.099391
Free energy at 298.15 K (Hartree): -439.141235
Heat capacity at 298.15 K (cal/mol K): 29.545
Atomization energy at 0 K (kcal/mol): -1764.6538269131
Atomization energy at 298.15 K (kcal/mol): -1775.675394989
Atomization enthalpy at 298.15 K (kcal/mol): -1785.751307002
Atomization free energy at 298.15 K (kcal/mol): -1642.209250761