Molecule SMILES: c1[nH]nc(n1)CN2CC2
Rotational constants A, B, C (GHz): 4.97128, 0.96794, 0.89977
Dipole moment mu (Debye): 2.7514
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1302.0997
Zero-point vibrational energy (Hartree): 0.138667
Internal energy at 0 K (Hartree): -414.175747
Internal energy at 298.15 K (Hartree): -414.168001
Enthalpy at 298.15 K (Hartree): -414.167057
Free energy at 298.15 K (Hartree): -414.209347
Heat capacity at 298.15 K (cal/mol K): 28.315
Atomization energy at 0 K (kcal/mol): -1634.195960831
Atomization energy at 298.15 K (kcal/mol): -1644.44381031
Atomization enthalpy at 298.15 K (kcal/mol): -1653.926726318
Atomization free energy at 298.15 K (kcal/mol): -1518.419922822