Molecule SMILES: Cc1c(cn[nH]1)N2CC2
Rotational constants A, B, C (GHz): 2.94296, 1.3568, 1.0076
Dipole moment mu (Debye): 1.4268
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1190.8197
Zero-point vibrational energy (Hartree): 0.149136
Internal energy at 0 K (Hartree): -398.118261
Internal energy at 298.15 K (Hartree): -398.109847
Enthalpy at 298.15 K (Hartree): -398.108903
Free energy at 298.15 K (Hartree): -398.152297
Heat capacity at 298.15 K (cal/mol K): 30.947
Atomization energy at 0 K (kcal/mol): -1746.727149801
Atomization energy at 298.15 K (kcal/mol): -1757.445003521
Atomization enthalpy at 298.15 K (kcal/mol): -1767.520915534
Atomization free energy at 298.15 K (kcal/mol): -1624.847331749