Molecule SMILES: CCC(C#N)C(C)=NO
Rotational constants A, B, C (GHz): 2.30248, 1.0923, 0.82089
Dipole moment mu (Debye): 3.6281
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1435.2629
Zero-point vibrational energy (Hartree): 0.1563
Internal energy at 0 K (Hartree): -419.191063
Internal energy at 298.15 K (Hartree): -419.180415
Enthalpy at 298.15 K (Hartree): -419.17947
Free energy at 298.15 K (Hartree): -419.227653
Heat capacity at 298.15 K (cal/mol K): 37.105
Atomization energy at 0 K (kcal/mol): -1804.3393786
Atomization energy at 298.15 K (kcal/mol): -1814.543929958
Atomization enthalpy at 298.15 K (kcal/mol): -1825.212210467
Atomization free energy at 298.15 K (kcal/mol): -1677.428820895