Molecule SMILES: CC(=O)c1c[nH]nc1O
Rotational constants A, B, C (GHz): 2.84204, 1.52314, 0.99782
Dipole moment mu (Debye): 5.4362
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1113.871
Zero-point vibrational energy (Hartree): 0.11364
Internal energy at 0 K (Hartree): -454.000254
Internal energy at 298.15 K (Hartree): -453.992292
Enthalpy at 298.15 K (Hartree): -453.991348
Free energy at 298.15 K (Hartree): -454.033158
Heat capacity at 298.15 K (cal/mol K): 29.295
Atomization energy at 0 K (kcal/mol): -1548.614400884
Atomization energy at 298.15 K (kcal/mol): -1556.949602931
Atomization enthalpy at 298.15 K (kcal/mol): -1565.246526929
Atomization free energy at 298.15 K (kcal/mol): -1445.876744877