Molecule SMILES: c1c2c(no1)NCC=C2
Rotational constants A, B, C (GHz): 3.76507, 1.59587, 1.1341
Dipole moment mu (Debye): 3.6243
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1002.9408
Zero-point vibrational energy (Hartree): 0.116168
Internal energy at 0 K (Hartree): -416.812529
Internal energy at 298.15 K (Hartree): -416.80589
Enthalpy at 298.15 K (Hartree): -416.804946
Free energy at 298.15 K (Hartree): -416.843614
Heat capacity at 298.15 K (cal/mol K): 26.151
Atomization energy at 0 K (kcal/mol): -1567.491126622
Atomization energy at 298.15 K (kcal/mol): -1576.657150585
Atomization enthalpy at 298.15 K (kcal/mol): -1584.954074583
Atomization free energy at 298.15 K (kcal/mol): -1463.868055416