Molecule SMILES: C(C=O)c1noc(=O)o1
Rotational constants A, B, C (GHz): 6.8097, 0.83576, 0.75513
Dipole moment mu (Debye): 2.471
Isotropic polarizability alpha (Bohr^3): 57.21
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1359.0346
Zero-point vibrational energy (Hartree): 0.075505
Internal energy at 0 K (Hartree): -509.7811
Internal energy at 298.15 K (Hartree): -509.773371
Enthalpy at 298.15 K (Hartree): -509.772427
Free energy at 298.15 K (Hartree): -509.815077
Heat capacity at 298.15 K (cal/mol K): 26.216
Atomization energy at 0 K (kcal/mol): -1287.0309991441
Atomization energy at 298.15 K (kcal/mol): -1292.846125047
Atomization enthalpy at 298.15 K (kcal/mol): -1299.36406103
Atomization free energy at 298.15 K (kcal/mol): -1204.819162527