Molecule SMILES: CCc1c(cno1)N
Rotational constants A, B, C (GHz): 3.1351, 1.84315, 1.24026
Dipole moment mu (Debye): 3.8653
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 975.4717
Zero-point vibrational energy (Hartree): 0.130989
Internal energy at 0 K (Hartree): -379.917568
Internal energy at 298.15 K (Hartree): -379.90949
Enthalpy at 298.15 K (Hartree): -379.908546
Free energy at 298.15 K (Hartree): -379.950806
Heat capacity at 298.15 K (cal/mol K): 28.896
Atomization energy at 0 K (kcal/mol): -1536.9094755071
Atomization energy at 298.15 K (kcal/mol): -1546.0604392541
Atomization enthalpy at 298.15 K (kcal/mol): -1554.950986766
Atomization free energy at 298.15 K (kcal/mol): -1430.393587811