Molecule SMILES: c1cc(oc1C=O)N
Rotational constants A, B, C (GHz): 4.90416, 1.51645, 1.15933
Dipole moment mu (Debye): 5.2676
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 954.3639
Zero-point vibrational energy (Hartree): 0.096207
Internal energy at 0 K (Hartree): -398.643887
Internal energy at 298.15 K (Hartree): -398.63693
Enthalpy at 298.15 K (Hartree): -398.635985
Free energy at 298.15 K (Hartree): -398.675033
Heat capacity at 298.15 K (cal/mol K): 25.802
Atomization energy at 0 K (kcal/mol): -1377.785743287
Atomization energy at 298.15 K (kcal/mol): -1384.974486391
Atomization enthalpy at 298.15 K (kcal/mol): -1392.085418379
Atomization free energy at 298.15 K (kcal/mol): -1290.065632668