Molecule SMILES: COC=NC(C)CC#N
Rotational constants A, B, C (GHz): 2.00692, 1.04785, 0.7258
Dipole moment mu (Debye): 3.1219
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1573.783
Zero-point vibrational energy (Hartree): 0.156699
Internal energy at 0 K (Hartree): -419.222498
Internal energy at 298.15 K (Hartree): -419.211916
Enthalpy at 298.15 K (Hartree): -419.210972
Free energy at 298.15 K (Hartree): -419.25965
Heat capacity at 298.15 K (cal/mol K): 35.914
Atomization energy at 0 K (kcal/mol): -1824.065124015
Atomization energy at 298.15 K (kcal/mol): -1834.311090967
Atomization enthalpy at 298.15 K (kcal/mol): -1844.979998985
Atomization free energy at 298.15 K (kcal/mol): -1697.507226368