Molecule SMILES: CCc1cccc(c1)N
Rotational constants A, B, C (GHz): 2.93757, 1.14919, 0.88616
Dipole moment mu (Debye): 1.497
Isotropic polarizability alpha (Bohr^3): 91.62
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1363.7091
Zero-point vibrational energy (Hartree): 0.17291
Internal energy at 0 K (Hartree): -366.090998
Internal energy at 298.15 K (Hartree): -366.082214
Enthalpy at 298.15 K (Hartree): -366.08127
Free energy at 298.15 K (Hartree): -366.124844
Heat capacity at 298.15 K (cal/mol K): 33.97
Atomization energy at 0 K (kcal/mol): -2026.8277146221
Atomization energy at 298.15 K (kcal/mol): -2039.0917505181
Atomization enthalpy at 298.15 K (kcal/mol): -2050.353654541
Atomization free energy at 298.15 K (kcal/mol): -1892.0739219261