Molecule SMILES: CN=C1OC2(CC2)C1N
Rotational constants A, B, C (GHz): 2.93628, 1.2089, 0.95514
Dipole moment mu (Debye): 0.9757
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1285.5709
Zero-point vibrational energy (Hartree): 0.158595
Internal energy at 0 K (Hartree): -419.177793
Internal energy at 298.15 K (Hartree): -419.168449
Enthalpy at 298.15 K (Hartree): -419.167504
Free energy at 298.15 K (Hartree): -419.212131
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -1796.01233417
Atomization energy at 298.15 K (kcal/mol): -1807.035157264
Atomization enthalpy at 298.15 K (kcal/mol): -1817.703437773
Atomization free energy at 298.15 K (kcal/mol): -1667.688626197