Molecule SMILES: C1CN=COC12COC2
Rotational constants A, B, C (GHz): 3.55621, 1.3298, 1.18529
Dipole moment mu (Debye): 0.9321
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1071.6305
Zero-point vibrational energy (Hartree): 0.149438
Internal energy at 0 K (Hartree): -439.075786
Internal energy at 298.15 K (Hartree): -439.068232
Enthalpy at 298.15 K (Hartree): -439.067288
Free energy at 298.15 K (Hartree): -439.108199
Heat capacity at 298.15 K (cal/mol K): 28.756
Atomization energy at 0 K (kcal/mol): -1744.2729621021
Atomization energy at 298.15 K (kcal/mol): -1755.530473562
Atomization enthalpy at 298.15 K (kcal/mol): -1765.606385575
Atomization free energy at 298.15 K (kcal/mol): -1621.4788634371