Molecule SMILES: C1NC11C2C3CCC1N23
Rotational constants A, B, C (GHz): 3.19039, 1.64219, 1.46244
Dipole moment mu (Debye): 2.5195
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 967.2676
Zero-point vibrational energy (Hartree): 0.162594
Internal energy at 0 K (Hartree): -382.009226
Internal energy at 298.15 K (Hartree): -382.002364
Enthalpy at 298.15 K (Hartree): -382.00142
Free energy at 298.15 K (Hartree): -382.040264
Heat capacity at 298.15 K (cal/mol K): 28.372
Atomization energy at 0 K (kcal/mol): -1826.91087733
Atomization energy at 298.15 K (kcal/mol): -1839.4918052711
Atomization enthalpy at 298.15 K (kcal/mol): -1850.160713289
Atomization free energy at 298.15 K (kcal/mol): -1696.772413329