Molecule SMILES: Cc1c(cc[nH]c1=O)N
Rotational constants A, B, C (GHz): 2.29379, 1.84855, 1.0309
Dipole moment mu (Debye): 4.7604
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1111.9022
Zero-point vibrational energy (Hartree): 0.138016
Internal energy at 0 K (Hartree): -418.093739
Internal energy at 298.15 K (Hartree): -418.085449
Enthalpy at 298.15 K (Hartree): -418.084505
Free energy at 298.15 K (Hartree): -418.126193
Heat capacity at 298.15 K (cal/mol K): 32.183
Atomization energy at 0 K (kcal/mol): -1743.6103125981
Atomization energy at 298.15 K (kcal/mol): -1753.51742469
Atomization enthalpy at 298.15 K (kcal/mol): -1763.000340698
Atomization free energy at 298.15 K (kcal/mol): -1627.475339441