Molecule SMILES: N#CC1COC=NC1
Rotational constants A, B, C (GHz): 3.33376, 1.90449, 1.69465
Dipole moment mu (Debye): 4.2383
Isotropic polarizability alpha (Bohr^3): 61.49
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 805.1499
Zero-point vibrational energy (Hartree): 0.109687
Internal energy at 0 K (Hartree): -378.743528
Internal energy at 298.15 K (Hartree): -378.736773
Enthalpy at 298.15 K (Hartree): -378.735829
Free energy at 298.15 K (Hartree): -378.774742
Heat capacity at 298.15 K (cal/mol K): 24.507
Atomization energy at 0 K (kcal/mol): -1428.0404290611
Atomization energy at 298.15 K (kcal/mol): -1436.2444817271
Atomization enthalpy at 298.15 K (kcal/mol): -1443.949037229
Atomization free energy at 298.15 K (kcal/mol): -1333.625424921