Molecule SMILES: c1c(nco1)N
Rotational constants A, B, C (GHz): 9.54923, 3.68153, 2.66498
Dipole moment mu (Debye): 1.6737
Isotropic polarizability alpha (Bohr^3): 43.75
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 455.3577
Zero-point vibrational energy (Hartree): 0.075457
Internal energy at 0 K (Hartree): -301.373831
Internal energy at 298.15 K (Hartree): -301.368911
Enthalpy at 298.15 K (Hartree): -301.367967
Free energy at 298.15 K (Hartree): -301.401842
Heat capacity at 298.15 K (cal/mol K): 17.986
Atomization energy at 0 K (kcal/mol): -1004.090956098
Atomization energy at 298.15 K (kcal/mol): -1009.891021785
Atomization enthalpy at 298.15 K (kcal/mol): -1015.224848285
Atomization free energy at 298.15 K (kcal/mol): -939.291239213