Molecule SMILES: Cc1cc(oc(=O)n1)N
Rotational constants A, B, C (GHz): 2.10354, 1.80824, 0.97846
Dipole moment mu (Debye): 7.0677
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1145.2051
Zero-point vibrational energy (Hartree): 0.111815
Internal energy at 0 K (Hartree): -454.025041
Internal energy at 298.15 K (Hartree): -454.016397
Enthalpy at 298.15 K (Hartree): -454.015453
Free energy at 298.15 K (Hartree): -454.059246
Heat capacity at 298.15 K (cal/mol K): 31.222
Atomization energy at 0 K (kcal/mol): -1564.168466467
Atomization energy at 298.15 K (kcal/mol): -1572.075707376
Atomization enthalpy at 298.15 K (kcal/mol): -1580.372631374
Atomization free energy at 298.15 K (kcal/mol): -1462.247199669