Molecule SMILES: c1cc(=O)[nH]nc1CO
Rotational constants A, B, C (GHz): 4.80938, 1.02083, 0.84653
Dipole moment mu (Debye): 4.7646
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1277.3215
Zero-point vibrational energy (Hartree): 0.113715
Internal energy at 0 K (Hartree): -453.972705
Internal energy at 298.15 K (Hartree): -453.964693
Enthalpy at 298.15 K (Hartree): -453.963749
Free energy at 298.15 K (Hartree): -454.006081
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -1531.327155443
Atomization energy at 298.15 K (kcal/mol): -1539.63098204
Atomization enthalpy at 298.15 K (kcal/mol): -1547.927906038
Atomization free energy at 298.15 K (kcal/mol): -1428.8856836841