Molecule SMILES: c1c([nH]nn1)NC2CC2
Rotational constants A, B, C (GHz): 5.42218, 0.93374, 0.83224
Dipole moment mu (Debye): 5.7092
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1349.3922
Zero-point vibrational energy (Hartree): 0.138144
Internal energy at 0 K (Hartree): -414.159898
Internal energy at 298.15 K (Hartree): -414.152004
Enthalpy at 298.15 K (Hartree): -414.15106
Free energy at 298.15 K (Hartree): -414.193123
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1624.25057069
Atomization energy at 298.15 K (kcal/mol): -1634.405548837
Atomization enthalpy at 298.15 K (kcal/mol): -1643.888464845
Atomization free energy at 298.15 K (kcal/mol): -1508.2392168061