Molecule SMILES: CCC(C)OC(=N)C#N
Rotational constants A, B, C (GHz): 2.48648, 0.99782, 0.82479
Dipole moment mu (Debye): 3.2047
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.29
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1460.9135
Zero-point vibrational energy (Hartree): 0.157322
Internal energy at 0 K (Hartree): -419.232773
Internal energy at 298.15 K (Hartree): -419.222597
Enthalpy at 298.15 K (Hartree): -419.221653
Free energy at 298.15 K (Hartree): -419.268558
Heat capacity at 298.15 K (cal/mol K): 35.948
Atomization energy at 0 K (kcal/mol): -1830.5127789901
Atomization energy at 298.15 K (kcal/mol): -1841.013514596
Atomization enthalpy at 298.15 K (kcal/mol): -1851.6824226141
Atomization free energy at 298.15 K (kcal/mol): -1703.09707654