Molecule SMILES: c1c2c(no1)CCCN2
Rotational constants A, B, C (GHz): 3.44191, 1.54155, 1.1086
Dipole moment mu (Debye): 3.913
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1056.0258
Zero-point vibrational energy (Hartree): 0.139712
Internal energy at 0 K (Hartree): -418.008905
Internal energy at 298.15 K (Hartree): -418.001935
Enthalpy at 298.15 K (Hartree): -418.000991
Free energy at 298.15 K (Hartree): -418.040317
Heat capacity at 298.15 K (cal/mol K): 27.767
Atomization energy at 0 K (kcal/mol): -1690.3762140921
Atomization energy at 298.15 K (kcal/mol): -1701.111638064
Atomization enthalpy at 298.15 K (kcal/mol): -1710.594554072
Atomization free energy at 298.15 K (kcal/mol): -1573.587376557