Molecule SMILES: CN1CC11C2NC1C2O
Rotational constants A, B, C (GHz): 3.02593, 1.44135, 1.16501
Dipole moment mu (Debye): 3.0367
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1102.5885
Zero-point vibrational energy (Hartree): 0.15886
Internal energy at 0 K (Hartree): -419.085224
Internal energy at 298.15 K (Hartree): -419.076906
Enthalpy at 298.15 K (Hartree): -419.075962
Free energy at 298.15 K (Hartree): -419.117759
Heat capacity at 298.15 K (cal/mol K): 32.361
Atomization energy at 0 K (kcal/mol): -1737.924453549
Atomization energy at 298.15 K (kcal/mol): -1749.591100877
Atomization enthalpy at 298.15 K (kcal/mol): -1760.260008895
Atomization free energy at 298.15 K (kcal/mol): -1608.469346849