Molecule SMILES: CC(=NO)C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.36729, 1.17028, 1.04495
Dipole moment mu (Debye): 3.6714
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1259.4761
Zero-point vibrational energy (Hartree): 0.155908
Internal energy at 0 K (Hartree): -419.191391
Internal energy at 298.15 K (Hartree): -419.180877
Enthalpy at 298.15 K (Hartree): -419.179933
Free energy at 298.15 K (Hartree): -419.22666
Heat capacity at 298.15 K (cal/mol K): 38.071
Atomization energy at 0 K (kcal/mol): -1804.5452015521
Atomization energy at 298.15 K (kcal/mol): -1814.833839116
Atomization enthalpy at 298.15 K (kcal/mol): -1825.502747134
Atomization free energy at 298.15 K (kcal/mol): -1676.805704458