Molecule SMILES: N=COC1=COC(=N)O1
Rotational constants A, B, C (GHz): 4.90189, 0.97697, 0.82552
Dipole moment mu (Debye): 1.9584
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1289.8589
Zero-point vibrational energy (Hartree): 0.088569
Internal energy at 0 K (Hartree): -489.880469
Internal energy at 298.15 K (Hartree): -489.872695
Enthalpy at 298.15 K (Hartree): -489.871751
Free energy at 298.15 K (Hartree): -489.914064
Heat capacity at 298.15 K (cal/mol K): 27.554
Atomization energy at 0 K (kcal/mol): -1337.1150024701
Atomization energy at 298.15 K (kcal/mol): -1343.790443212
Atomization enthalpy at 298.15 K (kcal/mol): -1350.9013752001
Atomization free energy at 298.15 K (kcal/mol): -1247.925893282