Molecule SMILES: NC12CC3C1OC23C#N
Rotational constants A, B, C (GHz): 2.61107, 1.56008, 1.45589
Dipole moment mu (Debye): 3.8134
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 962.5218
Zero-point vibrational energy (Hartree): 0.112764
Internal energy at 0 K (Hartree): -416.72025
Internal energy at 298.15 K (Hartree): -416.712861
Enthalpy at 298.15 K (Hartree): -416.711916
Free energy at 298.15 K (Hartree): -416.75196
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1509.5852236111
Atomization energy at 298.15 K (kcal/mol): -1518.280615824
Atomization enthalpy at 298.15 K (kcal/mol): -1526.576912313
Atomization free energy at 298.15 K (kcal/mol): -1406.35434553