Molecule SMILES: Cc1c(c(no1)CO)N
Rotational constants A, B, C (GHz): 3.02291, 1.27197, 0.94495
Dipole moment mu (Debye): 2.9298
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1225.5549
Zero-point vibrational energy (Hartree): 0.135841
Internal energy at 0 K (Hartree): -455.138347
Internal energy at 298.15 K (Hartree): -455.129183
Enthalpy at 298.15 K (Hartree): -455.128239
Free energy at 298.15 K (Hartree): -455.172527
Heat capacity at 298.15 K (cal/mol K): 33.15
Atomization energy at 0 K (kcal/mol): -1634.9263813071
Atomization energy at 298.15 K (kcal/mol): -1644.2844230241
Atomization enthalpy at 298.15 K (kcal/mol): -1653.767339032
Atomization free energy at 298.15 K (kcal/mol): -1519.618465012