Molecule SMILES: Cc1c(nco1)NC
Rotational constants A, B, C (GHz): 3.42268, 1.8285, 1.22411
Dipole moment mu (Debye): 1.8948
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 976.7455
Zero-point vibrational energy (Hartree): 0.131029
Internal energy at 0 K (Hartree): -379.951748
Internal energy at 298.15 K (Hartree): -379.943554
Enthalpy at 298.15 K (Hartree): -379.94261
Free energy at 298.15 K (Hartree): -379.985045
Heat capacity at 298.15 K (cal/mol K): 28.571
Atomization energy at 0 K (kcal/mol): -1558.357733127
Atomization energy at 298.15 K (kcal/mol): -1567.43590583
Atomization enthalpy at 298.15 K (kcal/mol): -1576.326453342
Atomization free energy at 298.15 K (kcal/mol): -1451.878868462