Molecule SMILES: c1c2c(c([nH]1)N)CCC2
Rotational constants A, B, C (GHz): 3.06599, 1.48481, 1.03096
Dipole moment mu (Debye): 0.9546
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1156.7053
Zero-point vibrational energy (Hartree): 0.16298
Internal energy at 0 K (Hartree): -382.113747
Internal energy at 298.15 K (Hartree): -382.105584
Enthalpy at 298.15 K (Hartree): -382.104639
Free energy at 298.15 K (Hartree): -382.146804
Heat capacity at 298.15 K (cal/mol K): 31.449
Atomization energy at 0 K (kcal/mol): -1892.498745519
Atomization energy at 298.15 K (kcal/mol): -1904.2632842511
Atomization enthalpy at 298.15 K (kcal/mol): -1914.93156476
Atomization free energy at 298.15 K (kcal/mol): -1763.627222189