Molecule SMILES: c1c(c(no1)N)N2CC2
Rotational constants A, B, C (GHz): 3.03826, 1.43688, 1.02771
Dipole moment mu (Debye): 3.5318
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1118.4578
Zero-point vibrational energy (Hartree): 0.125717
Internal energy at 0 K (Hartree): -434.021192
Internal energy at 298.15 K (Hartree): -434.013397
Enthalpy at 298.15 K (Hartree): -434.012452
Free energy at 298.15 K (Hartree): -434.053877
Heat capacity at 298.15 K (cal/mol K): 29.512
Atomization energy at 0 K (kcal/mol): -1549.482245831
Atomization energy at 298.15 K (kcal/mol): -1558.810794625
Atomization enthalpy at 298.15 K (kcal/mol): -1567.700087119
Atomization free energy at 298.15 K (kcal/mol): -1439.86960122