Molecule SMILES: c1c2c(on1)NCCC2
Rotational constants A, B, C (GHz): 3.47224, 1.54878, 1.11468
Dipole moment mu (Debye): 4.4485
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1053.5609
Zero-point vibrational energy (Hartree): 0.13968
Internal energy at 0 K (Hartree): -418.017166
Internal energy at 298.15 K (Hartree): -418.010055
Enthalpy at 298.15 K (Hartree): -418.009111
Free energy at 298.15 K (Hartree): -418.048623
Heat capacity at 298.15 K (cal/mol K): 27.959
Atomization energy at 0 K (kcal/mol): -1695.560065941
Atomization energy at 298.15 K (kcal/mol): -1706.2070111441
Atomization enthalpy at 298.15 K (kcal/mol): -1715.689927152
Atomization free energy at 298.15 K (kcal/mol): -1578.7994663111