Molecule SMILES: O=C1NCC=CC2CN12
Rotational constants A, B, C (GHz): 2.3584, 2.04141, 1.26359
Dipole moment mu (Debye): 4.0795
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 987.6101
Zero-point vibrational energy (Hartree): 0.138805
Internal energy at 0 K (Hartree): -418.017277
Internal energy at 298.15 K (Hartree): -418.009907
Enthalpy at 298.15 K (Hartree): -418.008963
Free energy at 298.15 K (Hartree): -418.048951
Heat capacity at 298.15 K (cal/mol K): 28.965
Atomization energy at 0 K (kcal/mol): -1695.62971944
Atomization energy at 298.15 K (kcal/mol): -1706.114139812
Atomization enthalpy at 298.15 K (kcal/mol): -1715.59705582
Atomization free energy at 298.15 K (kcal/mol): -1579.005289263