Molecule SMILES: COC=NCC(C)C#N
Rotational constants A, B, C (GHz): 4.56702, 0.59865, 0.55159
Dipole moment mu (Debye): 5.0905
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1979.7847
Zero-point vibrational energy (Hartree): 0.156928
Internal energy at 0 K (Hartree): -419.219081
Internal energy at 298.15 K (Hartree): -419.208435
Enthalpy at 298.15 K (Hartree): -419.207491
Free energy at 298.15 K (Hartree): -419.256443
Heat capacity at 298.15 K (cal/mol K): 35.8
Atomization energy at 0 K (kcal/mol): -1821.9209257621
Atomization energy at 298.15 K (kcal/mol): -1832.1267321381
Atomization enthalpy at 298.15 K (kcal/mol): -1842.795640156
Atomization free energy at 298.15 K (kcal/mol): -1695.494805005