Molecule SMILES: C1NC11CCN2CC12
Rotational constants A, B, C (GHz): 3.98207, 1.92219, 1.61943
Dipole moment mu (Debye): 1.66
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 847.3374
Zero-point vibrational energy (Hartree): 0.156781
Internal energy at 0 K (Hartree): -343.937749
Internal energy at 298.15 K (Hartree): -343.931154
Enthalpy at 298.15 K (Hartree): -343.93021
Free energy at 298.15 K (Hartree): -343.968226
Heat capacity at 298.15 K (cal/mol K): 26.776
Atomization energy at 0 K (kcal/mol): -1685.906467485
Atomization energy at 298.15 K (kcal/mol): -1697.765760076
Atomization enthalpy at 298.15 K (kcal/mol): -1707.842299598
Atomization free energy at 298.15 K (kcal/mol): -1564.54308934