Molecule SMILES: CCc1cc(no1)N
Rotational constants A, B, C (GHz): 6.13943, 1.23492, 1.10461
Dipole moment mu (Debye): 3.12
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1088.1707
Zero-point vibrational energy (Hartree): 0.131335
Internal energy at 0 K (Hartree): -379.929273
Internal energy at 298.15 K (Hartree): -379.921423
Enthalpy at 298.15 K (Hartree): -379.920479
Free energy at 298.15 K (Hartree): -379.961853
Heat capacity at 298.15 K (cal/mol K): 28.822
Atomization energy at 0 K (kcal/mol): -1544.2544683521
Atomization energy at 298.15 K (kcal/mol): -1553.5485041511
Atomization enthalpy at 298.15 K (kcal/mol): -1562.439051663
Atomization free energy at 298.15 K (kcal/mol): -1437.3256797341