Molecule SMILES: CNc1c(=O)nnon1
Rotational constants A, B, C (GHz): 2.85857, 1.55803, 1.01481
Dipole moment mu (Debye): 4.383
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.1022
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1079.0142
Zero-point vibrational energy (Hartree): 0.087481
Internal energy at 0 K (Hartree): -485.983915
Internal energy at 298.15 K (Hartree): -485.975708
Enthalpy at 298.15 K (Hartree): -485.974763
Free energy at 298.15 K (Hartree): -486.017761
Heat capacity at 298.15 K (cal/mol K): 28.495
Atomization energy at 0 K (kcal/mol): -1241.153188645
Atomization energy at 298.15 K (kcal/mol): -1247.556290481
Atomization enthalpy at 298.15 K (kcal/mol): -1254.66659496
Atomization free energy at 298.15 K (kcal/mol): -1151.76139405