Molecule SMILES: OC1C2OC2COC1=N
Rotational constants A, B, C (GHz): 2.52188, 1.85056, 1.25864
Dipole moment mu (Debye): 3.8602
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 980.48
Zero-point vibrational energy (Hartree): 0.125083
Internal energy at 0 K (Hartree): -475.01063
Internal energy at 298.15 K (Hartree): -475.003127
Enthalpy at 298.15 K (Hartree): -475.002183
Free energy at 298.15 K (Hartree): -475.042685
Heat capacity at 298.15 K (cal/mol K): 28.836
Atomization energy at 0 K (kcal/mol): -1567.0537528491
Atomization energy at 298.15 K (kcal/mol): -1576.565534271
Atomization enthalpy at 298.15 K (kcal/mol): -1585.455454274
Atomization free energy at 298.15 K (kcal/mol): -1457.149944062