Molecule SMILES: CCc1cc([nH]n1)N
Rotational constants A, B, C (GHz): 5.25137, 1.26094, 1.09132
Dipole moment mu (Debye): 3.1397
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1108.1676
Zero-point vibrational energy (Hartree): 0.143888
Internal energy at 0 K (Hartree): -360.070213
Internal energy at 298.15 K (Hartree): -360.061921
Enthalpy at 298.15 K (Hartree): -360.060977
Free energy at 298.15 K (Hartree): -360.103337
Heat capacity at 298.15 K (cal/mol K): 30.238
Atomization energy at 0 K (kcal/mol): -1620.424648317
Atomization energy at 298.15 K (kcal/mol): -1630.329877882
Atomization enthalpy at 298.15 K (kcal/mol): -1639.813421399
Atomization free energy at 298.15 K (kcal/mol): -1507.0996604621