Molecule SMILES: O=C1NCC2C=CCN12
Rotational constants A, B, C (GHz): 2.70193, 1.93378, 1.28076
Dipole moment mu (Debye): 3.9925
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 970.132
Zero-point vibrational energy (Hartree): 0.139887
Internal energy at 0 K (Hartree): -418.062547
Internal energy at 298.15 K (Hartree): -418.055414
Enthalpy at 298.15 K (Hartree): -418.05447
Free energy at 298.15 K (Hartree): -418.094357
Heat capacity at 298.15 K (cal/mol K): 27.597
Atomization energy at 0 K (kcal/mol): -1724.03705187
Atomization energy at 298.15 K (kcal/mol): -1734.6701918751
Atomization enthalpy at 298.15 K (kcal/mol): -1744.153107883
Atomization free energy at 298.15 K (kcal/mol): -1607.497962917