Molecule SMILES: CCc1cc(co1)N
Rotational constants A, B, C (GHz): 5.84834, 1.21695, 1.08105
Dipole moment mu (Debye): 1.4957
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1120.7969
Zero-point vibrational energy (Hartree): 0.142881
Internal energy at 0 K (Hartree): -363.893707
Internal energy at 298.15 K (Hartree): -363.88558
Enthalpy at 298.15 K (Hartree): -363.884636
Free energy at 298.15 K (Hartree): -363.926441
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1670.5406546021
Atomization energy at 298.15 K (kcal/mol): -1680.5500506611
Atomization enthalpy at 298.15 K (kcal/mol): -1690.033594178
Atomization free energy at 298.15 K (kcal/mol): -1557.3311284031