Molecule SMILES: c1c2c(on1)NCC=C2
Rotational constants A, B, C (GHz): 3.80037, 1.59771, 1.13744
Dipole moment mu (Debye): 3.819
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1001.941
Zero-point vibrational energy (Hartree): 0.115824
Internal energy at 0 K (Hartree): -416.811248
Internal energy at 298.15 K (Hartree): -416.804471
Enthalpy at 298.15 K (Hartree): -416.803526
Free energy at 298.15 K (Hartree): -416.842545
Heat capacity at 298.15 K (cal/mol K): 26.362
Atomization energy at 0 K (kcal/mol): -1566.687287593
Atomization energy at 298.15 K (kcal/mol): -1575.766715314
Atomization enthalpy at 298.15 K (kcal/mol): -1584.063011803
Atomization free energy at 298.15 K (kcal/mol): -1463.197248295