Molecule SMILES: OC1COC(=N)C11CO1
Rotational constants A, B, C (GHz): 2.11954, 1.93873, 1.28545
Dipole moment mu (Debye): 3.899
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 998.9534
Zero-point vibrational energy (Hartree): 0.124112
Internal energy at 0 K (Hartree): -475.004693
Internal energy at 298.15 K (Hartree): -474.996659
Enthalpy at 298.15 K (Hartree): -474.995715
Free energy at 298.15 K (Hartree): -475.037549
Heat capacity at 298.15 K (cal/mol K): 29.955
Atomization energy at 0 K (kcal/mol): -1563.328231916
Atomization energy at 298.15 K (kcal/mol): -1572.506806059
Atomization enthalpy at 298.15 K (kcal/mol): -1581.396726062
Atomization free energy at 298.15 K (kcal/mol): -1453.927057838