Molecule SMILES: CC1CNC11COC1=O
Rotational constants A, B, C (GHz): 2.64829, 1.42534, 1.20232
Dipole moment mu (Debye): 3.2764
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1098.6312
Zero-point vibrational energy (Hartree): 0.14828
Internal energy at 0 K (Hartree): -439.088109
Internal energy at 298.15 K (Hartree): -439.079782
Enthalpy at 298.15 K (Hartree): -439.078837
Free energy at 298.15 K (Hartree): -439.121275
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1752.005755509
Atomization energy at 298.15 K (kcal/mol): -1762.7782025121
Atomization enthalpy at 298.15 K (kcal/mol): -1772.853487016
Atomization free energy at 298.15 K (kcal/mol): -1629.6841711211