Molecule SMILES: Cc1cc(cc(c1)N)C
Rotational constants A, B, C (GHz): 1.7829, 1.75536, 0.89512
Dipole moment mu (Debye): 1.3199
Isotropic polarizability alpha (Bohr^3): 92.82
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1328.4403
Zero-point vibrational energy (Hartree): 0.171329
Internal energy at 0 K (Hartree): -366.096911
Internal energy at 298.15 K (Hartree): -366.08738
Enthalpy at 298.15 K (Hartree): -366.086436
Free energy at 298.15 K (Hartree): -366.13237
Heat capacity at 298.15 K (cal/mol K): 35.356
Atomization energy at 0 K (kcal/mol): -2030.538175339
Atomization energy at 298.15 K (kcal/mol): -2042.333462012
Atomization enthalpy at 298.15 K (kcal/mol): -2053.595366035
Atomization free energy at 298.15 K (kcal/mol): -1896.79655466