Molecule SMILES: c1c([nH]nc1O)CC=O
Rotational constants A, B, C (GHz): 5.33265, 0.84732, 0.78186
Dipole moment mu (Debye): 1.1492
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1389.5743
Zero-point vibrational energy (Hartree): 0.11276
Internal energy at 0 K (Hartree): -453.975846
Internal energy at 298.15 K (Hartree): -453.967456
Enthalpy at 298.15 K (Hartree): -453.966512
Free energy at 298.15 K (Hartree): -454.010649
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1533.298161212
Atomization energy at 298.15 K (kcal/mol): -1541.3647894071
Atomization enthalpy at 298.15 K (kcal/mol): -1549.661713405
Atomization free energy at 298.15 K (kcal/mol): -1431.752144796