Molecule SMILES: CC(C)C(OC=N)C=O
Rotational constants A, B, C (GHz): 2.08556, 1.15454, 0.78752
Dipole moment mu (Debye): 1.822
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1465.5223
Zero-point vibrational energy (Hartree): 0.166959
Internal energy at 0 K (Hartree): -440.293813
Internal energy at 298.15 K (Hartree): -440.283014
Enthalpy at 298.15 K (Hartree): -440.28207
Free energy at 298.15 K (Hartree): -440.331276
Heat capacity at 298.15 K (cal/mol K): 37.085
Atomization energy at 0 K (kcal/mol): -1880.7442469311
Atomization energy at 298.15 K (kcal/mol): -1891.742597174
Atomization enthalpy at 298.15 K (kcal/mol): -1903.004501197
Atomization free energy at 298.15 K (kcal/mol): -1747.748106944