Molecule SMILES: OC12COC1C(=N)OC2
Rotational constants A, B, C (GHz): 2.74754, 1.59281, 1.31252
Dipole moment mu (Debye): 4.7263
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 991.4061
Zero-point vibrational energy (Hartree): 0.124556
Internal energy at 0 K (Hartree): -475.004265
Internal energy at 298.15 K (Hartree): -474.996399
Enthalpy at 298.15 K (Hartree): -474.995455
Free energy at 298.15 K (Hartree): -475.037165
Heat capacity at 298.15 K (cal/mol K): 29.176
Atomization energy at 0 K (kcal/mol): -1563.0596580641
Atomization energy at 298.15 K (kcal/mol): -1572.343653719
Atomization enthalpy at 298.15 K (kcal/mol): -1581.233573722
Atomization free energy at 298.15 K (kcal/mol): -1453.686094382