Molecule SMILES: c1c2c([nH]c1N)CCC2
Rotational constants A, B, C (GHz): 4.48732, 1.16544, 0.94806
Dipole moment mu (Debye): 1.3437
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.1728
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1244.44
Zero-point vibrational energy (Hartree): 0.163019
Internal energy at 0 K (Hartree): -382.113792
Internal energy at 298.15 K (Hartree): -382.105656
Enthalpy at 298.15 K (Hartree): -382.104712
Free energy at 298.15 K (Hartree): -382.14641
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1892.526983424
Atomization energy at 298.15 K (kcal/mol): -1904.3084648991
Atomization enthalpy at 298.15 K (kcal/mol): -1914.977372917
Atomization free energy at 298.15 K (kcal/mol): -1763.379983643