Molecule SMILES: Cc1cc[nH]c(=O)c1N
Rotational constants A, B, C (GHz): 2.3376, 1.83346, 1.03514
Dipole moment mu (Debye): 3.0288
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1112.9073
Zero-point vibrational energy (Hartree): 0.138216
Internal energy at 0 K (Hartree): -418.092948
Internal energy at 298.15 K (Hartree): -418.084755
Enthalpy at 298.15 K (Hartree): -418.083811
Free energy at 298.15 K (Hartree): -418.125339
Heat capacity at 298.15 K (cal/mol K): 31.857
Atomization energy at 0 K (kcal/mol): -1743.113952979
Atomization energy at 298.15 K (kcal/mol): -1753.081933444
Atomization enthalpy at 298.15 K (kcal/mol): -1762.5648494521
Atomization free energy at 298.15 K (kcal/mol): -1626.939446755