Molecule SMILES: N=COC1COC(=N)O1
Rotational constants A, B, C (GHz): 3.6198, 1.05124, 0.9093
Dipole moment mu (Debye): 3.8605
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1257.5157
Zero-point vibrational energy (Hartree): 0.113009
Internal energy at 0 K (Hartree): -491.096891
Internal energy at 298.15 K (Hartree): -491.088803
Enthalpy at 298.15 K (Hartree): -491.087858
Free energy at 298.15 K (Hartree): -491.130988
Heat capacity at 298.15 K (cal/mol K): 28.306
Atomization energy at 0 K (kcal/mol): -1472.5791353541
Atomization energy at 298.15 K (kcal/mol): -1480.834643758
Atomization enthalpy at 298.15 K (kcal/mol): -1489.130940247
Atomization free energy at 298.15 K (kcal/mol): -1370.334073912