Molecule SMILES: O=COC=NCC1CN1
Rotational constants A, B, C (GHz): 4.62251, 0.66664, 0.59968
Dipole moment mu (Debye): 4.2963
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1775.0126
Zero-point vibrational energy (Hartree): 0.134828
Internal energy at 0 K (Hartree): -455.124753
Internal energy at 298.15 K (Hartree): -455.115638
Enthalpy at 298.15 K (Hartree): -455.114694
Free energy at 298.15 K (Hartree): -455.159789
Heat capacity at 298.15 K (cal/mol K): 31.554
Atomization energy at 0 K (kcal/mol): -1626.396023961
Atomization energy at 298.15 K (kcal/mol): -1635.784813619
Atomization enthalpy at 298.15 K (kcal/mol): -1645.267729627
Atomization free energy at 298.15 K (kcal/mol): -1511.62525537