Molecule SMILES: N=COCC1COC1=N
Rotational constants A, B, C (GHz): 3.40109, 1.00179, 0.80652
Dipole moment mu (Debye): 4.0043
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1367.9343
Zero-point vibrational energy (Hartree): 0.135848
Internal energy at 0 K (Hartree): -455.130255
Internal energy at 298.15 K (Hartree): -455.121387
Enthalpy at 298.15 K (Hartree): -455.120443
Free energy at 298.15 K (Hartree): -455.165511
Heat capacity at 298.15 K (cal/mol K): 30.905
Atomization energy at 0 K (kcal/mol): -1629.848578479
Atomization energy at 298.15 K (kcal/mol): -1639.3923628601
Atomization enthalpy at 298.15 K (kcal/mol): -1648.875278868
Atomization free energy at 298.15 K (kcal/mol): -1515.215861868