Molecule SMILES: C(=O)c1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 7.44094, 1.32475, 1.12454
Dipole moment mu (Debye): 1.5779
Isotropic polarizability alpha (Bohr^3): 57
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 939.1051
Zero-point vibrational energy (Hartree): 0.073335
Internal energy at 0 K (Hartree): -430.762552
Internal energy at 298.15 K (Hartree): -430.755949
Enthalpy at 298.15 K (Hartree): -430.755005
Free energy at 298.15 K (Hartree): -430.79356
Heat capacity at 298.15 K (cal/mol K): 23.43
Atomization energy at 0 K (kcal/mol): -1155.0407560841
Atomization energy at 298.15 K (kcal/mol): -1160.673276868
Atomization enthalpy at 298.15 K (kcal/mol): -1166.598844355
Atomization free energy at 298.15 K (kcal/mol): -1079.988797157