Molecule SMILES: N#CC1C2OC2C2CN12
Rotational constants A, B, C (GHz): 2.99949, 1.70597, 1.36939
Dipole moment mu (Debye): 4.7027
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 928.2492
Zero-point vibrational energy (Hartree): 0.114168
Internal energy at 0 K (Hartree): -416.766402
Internal energy at 298.15 K (Hartree): -416.759599
Enthalpy at 298.15 K (Hartree): -416.758654
Free energy at 298.15 K (Hartree): -416.797719
Heat capacity at 298.15 K (cal/mol K): 26.485
Atomization energy at 0 K (kcal/mol): -1538.5460189791
Atomization energy at 298.15 K (kcal/mol): -1547.609131466
Atomization enthalpy at 298.15 K (kcal/mol): -1555.905427955
Atomization free energy at 298.15 K (kcal/mol): -1435.068529861