Molecule SMILES: CN=C1OCC1C#N
Rotational constants A, B, C (GHz): 3.6481, 1.50711, 1.1498
Dipole moment mu (Debye): 3.8603
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1012.052
Zero-point vibrational energy (Hartree): 0.106986
Internal energy at 0 K (Hartree): -378.721714
Internal energy at 298.15 K (Hartree): -378.713839
Enthalpy at 298.15 K (Hartree): -378.712894
Free energy at 298.15 K (Hartree): -378.754658
Heat capacity at 298.15 K (cal/mol K): 26.818
Atomization energy at 0 K (kcal/mol): -1414.351947735
Atomization energy at 298.15 K (kcal/mol): -1421.853190321
Atomization enthalpy at 298.15 K (kcal/mol): -1429.557118314
Atomization free energy at 298.15 K (kcal/mol): -1321.022534165