Molecule SMILES: COC(=N)N1CC1C#N
Rotational constants A, B, C (GHz): 2.89739, 1.19073, 1.00245
Dipole moment mu (Debye): 3.5385
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1207.7767
Zero-point vibrational energy (Hartree): 0.123664
Internal energy at 0 K (Hartree): -434.049666
Internal energy at 298.15 K (Hartree): -434.040694
Enthalpy at 298.15 K (Hartree): -434.03975
Free energy at 298.15 K (Hartree): -434.084157
Heat capacity at 298.15 K (cal/mol K): 31.512
Atomization energy at 0 K (kcal/mol): -1567.349937097
Atomization energy at 298.15 K (kcal/mol): -1575.939907798
Atomization enthalpy at 298.15 K (kcal/mol): -1584.8298278011
Atomization free energy at 298.15 K (kcal/mol): -1458.8705737401