Molecule SMILES: C1C2C3NC3CCN12
Rotational constants A, B, C (GHz): 3.27639, 2.45446, 1.76182
Dipole moment mu (Debye): 1.9706
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 792.3049
Zero-point vibrational energy (Hartree): 0.15773
Internal energy at 0 K (Hartree): -343.935001
Internal energy at 298.15 K (Hartree): -343.928711
Enthalpy at 298.15 K (Hartree): -343.927767
Free energy at 298.15 K (Hartree): -343.965036
Heat capacity at 298.15 K (cal/mol K): 26.084
Atomization energy at 0 K (kcal/mol): -1684.182072753
Atomization energy at 298.15 K (kcal/mol): -1696.2327555891
Atomization enthalpy at 298.15 K (kcal/mol): -1706.309295111
Atomization free energy at 298.15 K (kcal/mol): -1562.54133563