Molecule SMILES: C(C=O)N=c1onno1
Rotational constants A, B, C (GHz): 7.00792, 0.74919, 0.69323
Dipole moment mu (Debye): 1.6334
Isotropic polarizability alpha (Bohr^3): 59.93
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1472.1964
Zero-point vibrational energy (Hartree): 0.074111
Internal energy at 0 K (Hartree): -505.863256
Internal energy at 298.15 K (Hartree): -505.855236
Enthalpy at 298.15 K (Hartree): -505.854292
Free energy at 298.15 K (Hartree): -505.898023
Heat capacity at 298.15 K (cal/mol K): 26.638
Atomization energy at 0 K (kcal/mol): -1177.709518709
Atomization energy at 298.15 K (kcal/mol): -1183.341411984
Atomization enthalpy at 298.15 K (kcal/mol): -1189.859347967
Atomization free energy at 298.15 K (kcal/mol): -1095.633224036