Molecule SMILES: N=COC1COC=NC1
Rotational constants A, B, C (GHz): 4.65926, 0.9052, 0.79405
Dipole moment mu (Debye): 2.6087
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1388.9873
Zero-point vibrational energy (Hartree): 0.137125
Internal energy at 0 K (Hartree): -455.146852
Internal energy at 298.15 K (Hartree): -455.138467
Enthalpy at 298.15 K (Hartree): -455.137523
Free energy at 298.15 K (Hartree): -455.181833
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1640.2633453521
Atomization energy at 298.15 K (kcal/mol): -1650.11021658
Atomization enthalpy at 298.15 K (kcal/mol): -1659.593132588
Atomization free energy at 298.15 K (kcal/mol): -1525.458063766