Molecule SMILES: C1NC1C1C2C=CCN12
Rotational constants A, B, C (GHz): 3.4375, 1.21628, 1.18119
Dipole moment mu (Debye): 2.8826
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1136.8114
Zero-point vibrational energy (Hartree): 0.161425
Internal energy at 0 K (Hartree): -382.012243
Internal energy at 298.15 K (Hartree): -382.00466
Enthalpy at 298.15 K (Hartree): -382.003715
Free energy at 298.15 K (Hartree): -382.044935
Heat capacity at 298.15 K (cal/mol K): 29.703
Atomization energy at 0 K (kcal/mol): -1828.804071983
Atomization energy at 298.15 K (kcal/mol): -1840.9325659351
Atomization enthalpy at 298.15 K (kcal/mol): -1851.600846444
Atomization free energy at 298.15 K (kcal/mol): -1699.703507868