Molecule SMILES: CCN=C1OC(C)C1N
Rotational constants A, B, C (GHz): 2.95344, 0.93986, 0.83165
Dipole moment mu (Debye): 1.2029
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1515.636
Zero-point vibrational energy (Hartree): 0.18173
Internal energy at 0 K (Hartree): -420.406006
Internal energy at 298.15 K (Hartree): -420.395679
Enthalpy at 298.15 K (Hartree): -420.394734
Free energy at 298.15 K (Hartree): -420.442288
Heat capacity at 298.15 K (cal/mol K): 36.778
Atomization energy at 0 K (kcal/mol): -1938.875425673
Atomization energy at 298.15 K (kcal/mol): -1951.058512908
Atomization enthalpy at 298.15 K (kcal/mol): -1962.912785427
Atomization free energy at 298.15 K (kcal/mol): -1798.400633424