Molecule SMILES: c1cc(oc(=O)c1O)N
Rotational constants A, B, C (GHz): 3.28741, 1.42254, 0.99372
Dipole moment mu (Debye): 4.4438
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 1099.4016
Zero-point vibrational energy (Hartree): 0.101771
Internal energy at 0 K (Hartree): -473.891499
Internal energy at 298.15 K (Hartree): -473.88387
Enthalpy at 298.15 K (Hartree): -473.882926
Free energy at 298.15 K (Hartree): -473.923336
Heat capacity at 298.15 K (cal/mol K): 29.593
Atomization energy at 0 K (kcal/mol): -1492.6405980841
Atomization energy at 298.15 K (kcal/mol): -1500.296207884
Atomization enthalpy at 298.15 K (kcal/mol): -1508.0001358771
Atomization free energy at 298.15 K (kcal/mol): -1395.970954107