Molecule SMILES: N#CC1C2COC=NC12
Rotational constants A, B, C (GHz): 2.43692, 1.73417, 1.61913
Dipole moment mu (Debye): 4.7508
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 909.3828
Zero-point vibrational energy (Hartree): 0.115009
Internal energy at 0 K (Hartree): -416.814286
Internal energy at 298.15 K (Hartree): -416.806984
Enthalpy at 298.15 K (Hartree): -416.80604
Free energy at 298.15 K (Hartree): -416.846544
Heat capacity at 298.15 K (cal/mol K): 26.927
Atomization energy at 0 K (kcal/mol): -1568.593659935
Atomization energy at 298.15 K (kcal/mol): -1577.343645431
Atomization enthalpy at 298.15 K (kcal/mol): -1585.640569429
Atomization free energy at 298.15 K (kcal/mol): -1465.706656786