Molecule SMILES: CC(C)C(=N)OC(N)=O
Rotational constants A, B, C (GHz): 3.29465, 0.96361, 0.80422
Dipole moment mu (Debye): 4.3241
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1456.1025
Zero-point vibrational energy (Hartree): 0.157208
Internal energy at 0 K (Hartree): -456.406994
Internal energy at 298.15 K (Hartree): -456.396532
Enthalpy at 298.15 K (Hartree): -456.395588
Free energy at 298.15 K (Hartree): -456.443389
Heat capacity at 298.15 K (cal/mol K): 36.969
Atomization energy at 0 K (kcal/mol): -1803.1621717161
Atomization energy at 298.15 K (kcal/mol): -1813.482812239
Atomization enthalpy at 298.15 K (kcal/mol): -1824.151720257
Atomization free energy at 298.15 K (kcal/mol): -1675.8732260841