Molecule SMILES: C1COC(=O)C1=NO
Rotational constants A, B, C (GHz): 3.63551, 1.93228, 1.29698
Dipole moment mu (Debye): 4.0812
Isotropic polarizability alpha (Bohr^3): 58.85
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 872.408
Zero-point vibrational energy (Hartree): 0.095927
Internal energy at 0 K (Hartree): -435.728225
Internal energy at 298.15 K (Hartree): -435.721243
Enthalpy at 298.15 K (Hartree): -435.720298
Free energy at 298.15 K (Hartree): -435.759784
Heat capacity at 298.15 K (cal/mol K): 25.207
Atomization energy at 0 K (kcal/mol): -1294.032744566
Atomization energy at 298.15 K (kcal/mol): -1301.2051724361
Atomization enthalpy at 298.15 K (kcal/mol): -1308.316104424
Atomization free energy at 298.15 K (kcal/mol): -1206.315771492