Molecule SMILES: Cc1c[nH]nc1OC=O
Rotational constants A, B, C (GHz): 3.19894, 1.16681, 0.87092
Dipole moment mu (Debye): 5.5532
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1256.5821
Zero-point vibrational energy (Hartree): 0.112693
Internal energy at 0 K (Hartree): -453.989718
Internal energy at 298.15 K (Hartree): -453.981196
Enthalpy at 298.15 K (Hartree): -453.980252
Free energy at 298.15 K (Hartree): -454.024
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1542.00296606
Atomization energy at 298.15 K (kcal/mol): -1549.986763067
Atomization enthalpy at 298.15 K (kcal/mol): -1558.283687065
Atomization free energy at 298.15 K (kcal/mol): -1440.130017455