Molecule SMILES: c1c(onc1O)CC=O
Rotational constants A, B, C (GHz): 5.04312, 0.83234, 0.77587
Dipole moment mu (Debye): 1.6416
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1396.9196
Zero-point vibrational energy (Hartree): 0.099733
Internal energy at 0 K (Hartree): -473.828141
Internal energy at 298.15 K (Hartree): -473.820043
Enthalpy at 298.15 K (Hartree): -473.819099
Free energy at 298.15 K (Hartree): -473.862439
Heat capacity at 298.15 K (cal/mol K): 28.592
Atomization energy at 0 K (kcal/mol): -1452.8828828621
Atomization energy at 298.15 K (kcal/mol): -1460.244190941
Atomization enthalpy at 298.15 K (kcal/mol): -1467.948118934
Atomization free energy at 298.15 K (kcal/mol): -1357.757538534