Molecule SMILES: CC(C(N)=O)C(C)=NO
Rotational constants A, B, C (GHz): 2.82339, 1.0575, 0.90378
Dipole moment mu (Debye): 3.4947
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1340.2256
Zero-point vibrational energy (Hartree): 0.156104
Internal energy at 0 K (Hartree): -456.344801
Internal energy at 298.15 K (Hartree): -456.333944
Enthalpy at 298.15 K (Hartree): -456.333
Free energy at 298.15 K (Hartree): -456.381457
Heat capacity at 298.15 K (cal/mol K): 38.353
Atomization energy at 0 K (kcal/mol): -1764.1355044791
Atomization energy at 298.15 K (kcal/mol): -1774.208278947
Atomization enthalpy at 298.15 K (kcal/mol): -1784.8771869651
Atomization free energy at 298.15 K (kcal/mol): -1637.010338696