Molecule SMILES: c1c(n[nH]c1O)CC=O
Rotational constants A, B, C (GHz): 4.31546, 0.87983, 0.7748
Dipole moment mu (Debye): 3.6588
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1394.0314
Zero-point vibrational energy (Hartree): 0.112419
Internal energy at 0 K (Hartree): -453.9723
Internal energy at 298.15 K (Hartree): -453.963813
Enthalpy at 298.15 K (Hartree): -453.962869
Free energy at 298.15 K (Hartree): -454.006808
Heat capacity at 298.15 K (cal/mol K): 30.152
Atomization energy at 0 K (kcal/mol): -1531.0730142981
Atomization energy at 298.15 K (kcal/mol): -1539.0787741201
Atomization enthalpy at 298.15 K (kcal/mol): -1547.3756981181
Atomization free energy at 298.15 K (kcal/mol): -1429.3418827271