Molecule SMILES: CC1N=COC2COC12
Rotational constants A, B, C (GHz): 2.45674, 1.92669, 1.26795
Dipole moment mu (Debye): 2.2651
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1009.5649
Zero-point vibrational energy (Hartree): 0.149098
Internal energy at 0 K (Hartree): -439.077343
Internal energy at 298.15 K (Hartree): -439.069615
Enthalpy at 298.15 K (Hartree): -439.068671
Free energy at 298.15 K (Hartree): -439.110004
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1745.249993615
Atomization energy at 298.15 K (kcal/mol): -1756.398318509
Atomization enthalpy at 298.15 K (kcal/mol): -1766.474230522
Atomization free energy at 298.15 K (kcal/mol): -1622.611517182