Molecule SMILES: c1c2c(on1)CCCN2
Rotational constants A, B, C (GHz): 3.45063, 1.54913, 1.11284
Dipole moment mu (Debye): 4.0882
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1053.651
Zero-point vibrational energy (Hartree): 0.140007
Internal energy at 0 K (Hartree): -418.009908
Internal energy at 298.15 K (Hartree): -418.003053
Enthalpy at 298.15 K (Hartree): -418.002109
Free energy at 298.15 K (Hartree): -418.041134
Heat capacity at 298.15 K (cal/mol K): 27.383
Atomization energy at 0 K (kcal/mol): -1691.005605619
Atomization energy at 298.15 K (kcal/mol): -1701.8131931261
Atomization enthalpy at 298.15 K (kcal/mol): -1711.296109134
Atomization free energy at 298.15 K (kcal/mol): -1574.10005141