Molecule SMILES: OC12COC1COC2=N
Rotational constants A, B, C (GHz): 2.34213, 1.94385, 1.40442
Dipole moment mu (Debye): 1.4543
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 943.3002
Zero-point vibrational energy (Hartree): 0.125303
Internal energy at 0 K (Hartree): -475.015747
Internal energy at 298.15 K (Hartree): -475.00826
Enthalpy at 298.15 K (Hartree): -475.007316
Free energy at 298.15 K (Hartree): -475.047774
Heat capacity at 298.15 K (cal/mol K): 28.678
Atomization energy at 0 K (kcal/mol): -1570.2647164021
Atomization energy at 298.15 K (kcal/mol): -1579.786537968
Atomization enthalpy at 298.15 K (kcal/mol): -1588.676457971
Atomization free energy at 298.15 K (kcal/mol): -1460.343337363