Molecule SMILES: NC1CCN=COC1=O
Rotational constants A, B, C (GHz): 2.49028, 1.62735, 1.06346
Dipole moment mu (Debye): 1.7035
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1100.3483
Zero-point vibrational energy (Hartree): 0.137425
Internal energy at 0 K (Hartree): -455.171969
Internal energy at 298.15 K (Hartree): -455.163625
Enthalpy at 298.15 K (Hartree): -455.162681
Free energy at 298.15 K (Hartree): -455.205296
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1656.024488905
Atomization energy at 298.15 K (kcal/mol): -1665.8970880021
Atomization enthalpy at 298.15 K (kcal/mol): -1675.38000401
Atomization free energy at 298.15 K (kcal/mol): -1540.181307433