Molecule SMILES: Cc1c2c(no1)NCC2
Rotational constants A, B, C (GHz): 3.26402, 1.51465, 1.06145
Dipole moment mu (Debye): 3.9952
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1107.7002
Zero-point vibrational energy (Hartree): 0.138328
Internal energy at 0 K (Hartree): -418.010381
Internal energy at 298.15 K (Hartree): -418.002696
Enthalpy at 298.15 K (Hartree): -418.001752
Free energy at 298.15 K (Hartree): -418.04274
Heat capacity at 298.15 K (cal/mol K): 29.06
Atomization energy at 0 K (kcal/mol): -1691.3024173761
Atomization energy at 298.15 K (kcal/mol): -1701.5891724131
Atomization enthalpy at 298.15 K (kcal/mol): -1711.0720884211
Atomization free energy at 298.15 K (kcal/mol): -1575.107830864