Molecule SMILES: CN1C2C3C2N2CC1C32
Rotational constants A, B, C (GHz): 2.9881, 2.06236, 1.66132
Dipole moment mu (Debye): 1.195
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.1819
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 883.4194
Zero-point vibrational energy (Hartree): 0.162234
Internal energy at 0 K (Hartree): -381.986902
Internal energy at 298.15 K (Hartree): -381.980388
Enthalpy at 298.15 K (Hartree): -381.979444
Free energy at 298.15 K (Hartree): -382.017355
Heat capacity at 298.15 K (cal/mol K): 27.711
Atomization energy at 0 K (kcal/mol): -1812.902366414
Atomization energy at 298.15 K (kcal/mol): -1825.701667487
Atomization enthalpy at 298.15 K (kcal/mol): -1836.370575505
Atomization free energy at 298.15 K (kcal/mol): -1682.396809648