Molecule SMILES: c1cc(=O)cnc(c1)O
Rotational constants A, B, C (GHz): 3.47493, 1.3214, 0.95735
Dipole moment mu (Debye): 3.1092
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0898
HOMO-LUMO gap (Hartree): 0.1392
Electronic spatial extent r2 (Bohr^2): 1129.3397
Zero-point vibrational energy (Hartree): 0.102479
Internal energy at 0 K (Hartree): -436.728192
Internal energy at 298.15 K (Hartree): -436.72094
Enthalpy at 298.15 K (Hartree): -436.719996
Free energy at 298.15 K (Hartree): -436.760836
Heat capacity at 298.15 K (cal/mol K): 27.347
Atomization energy at 0 K (kcal/mol): -1526.8398385841
Atomization energy at 298.15 K (kcal/mol): -1534.7326467861
Atomization enthalpy at 298.15 K (kcal/mol): -1542.436574779
Atomization free energy at 298.15 K (kcal/mol): -1430.932618042