Molecule SMILES: CC1NC11CC2C1N2C
Rotational constants A, B, C (GHz): 3.57328, 1.04932, 1.01732
Dipole moment mu (Debye): 1.791
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1314.5572
Zero-point vibrational energy (Hartree): 0.181904
Internal energy at 0 K (Hartree): -383.1932
Internal energy at 298.15 K (Hartree): -383.184347
Enthalpy at 298.15 K (Hartree): -383.183403
Free energy at 298.15 K (Hartree): -383.226385
Heat capacity at 298.15 K (cal/mol K): 34.431
Atomization energy at 0 K (kcal/mol): -1942.013598182
Atomization energy at 298.15 K (kcal/mol): -1955.1222611921
Atomization enthalpy at 298.15 K (kcal/mol): -1966.97716122
Atomization free energy at 298.15 K (kcal/mol): -1799.851434232