Molecule SMILES: c1cn[nH]c1N2CCC2
Rotational constants A, B, C (GHz): 5.02126, 1.07785, 0.91661
Dipole moment mu (Debye): 3.929
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1257.7556
Zero-point vibrational energy (Hartree): 0.150829
Internal energy at 0 K (Hartree): -398.124145
Internal energy at 298.15 K (Hartree): -398.116336
Enthalpy at 298.15 K (Hartree): -398.115392
Free energy at 298.15 K (Hartree): -398.157198
Heat capacity at 298.15 K (cal/mol K): 29.126
Atomization energy at 0 K (kcal/mol): -1750.419412757
Atomization energy at 298.15 K (kcal/mol): -1761.5169094221
Atomization enthalpy at 298.15 K (kcal/mol): -1771.592821435
Atomization free energy at 298.15 K (kcal/mol): -1627.922753358