Molecule SMILES: COC(=O)c1ccno1
Rotational constants A, B, C (GHz): 4.64956, 1.08467, 0.8844
Dipole moment mu (Debye): 1.1662
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1237.8511
Zero-point vibrational energy (Hartree): 0.100813
Internal energy at 0 K (Hartree): -473.843371
Internal energy at 298.15 K (Hartree): -473.835391
Enthalpy at 298.15 K (Hartree): -473.834447
Free energy at 298.15 K (Hartree): -473.876861
Heat capacity at 298.15 K (cal/mol K): 27.558
Atomization energy at 0 K (kcal/mol): -1462.4398449321
Atomization energy at 298.15 K (kcal/mol): -1469.875199073
Atomization enthalpy at 298.15 K (kcal/mol): -1477.579127066
Atomization free energy at 298.15 K (kcal/mol): -1366.807473332