Molecule SMILES: C(CO)n1c(=O)[nH]nn1
Rotational constants A, B, C (GHz): 3.14173, 1.27058, 0.94484
Dipole moment mu (Debye): 1.1905
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1170.4449
Zero-point vibrational energy (Hartree): 0.11389
Internal energy at 0 K (Hartree): -487.257517
Internal energy at 298.15 K (Hartree): -487.249459
Enthalpy at 298.15 K (Hartree): -487.248515
Free energy at 298.15 K (Hartree): -487.291091
Heat capacity at 298.15 K (cal/mol K): 28.921
Atomization energy at 0 K (kcal/mol): -1412.498286149
Atomization energy at 298.15 K (kcal/mol): -1420.771992314
Atomization enthalpy at 298.15 K (kcal/mol): -1429.068916312
Atomization free energy at 298.15 K (kcal/mol): -1309.564847334