Molecule SMILES: c1c2c([nH]n1)CCCN2
Rotational constants A, B, C (GHz): 3.43817, 1.53266, 1.10336
Dipole moment mu (Debye): 3.2617
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1074.4268
Zero-point vibrational energy (Hartree): 0.153138
Internal energy at 0 K (Hartree): -398.157173
Internal energy at 298.15 K (Hartree): -398.15009
Enthalpy at 298.15 K (Hartree): -398.149146
Free energy at 298.15 K (Hartree): -398.188525
Heat capacity at 298.15 K (cal/mol K): 28.503
Atomization energy at 0 K (kcal/mol): -1771.144780009
Atomization energy at 298.15 K (kcal/mol): -1782.697848208
Atomization enthalpy at 298.15 K (kcal/mol): -1792.773760221
Atomization free energy at 298.15 K (kcal/mol): -1647.5807278011