Molecule SMILES: C1C=CC=CC(=O)CN1
Rotational constants A, B, C (GHz): 2.40506, 1.6977, 1.13304
Dipole moment mu (Debye): 2.9898
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.147
Electronic spatial extent r2 (Bohr^2): 1080.1319
Zero-point vibrational energy (Hartree): 0.150267
Internal energy at 0 K (Hartree): -401.956304
Internal energy at 298.15 K (Hartree): -401.948512
Enthalpy at 298.15 K (Hartree): -401.947568
Free energy at 298.15 K (Hartree): -401.988613
Heat capacity at 298.15 K (cal/mol K): 30.272
Atomization energy at 0 K (kcal/mol): -1805.972784527
Atomization energy at 298.15 K (kcal/mol): -1817.0815763541
Atomization enthalpy at 298.15 K (kcal/mol): -1827.157488367
Atomization free energy at 298.15 K (kcal/mol): -1683.369448598