Molecule SMILES: C1N=COC2C3OC2C13
Rotational constants A, B, C (GHz): 3.2828, 1.76301, 1.32194
Dipole moment mu (Debye): 0.3194
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 931.9643
Zero-point vibrational energy (Hartree): 0.126664
Internal energy at 0 K (Hartree): -437.812623
Internal energy at 298.15 K (Hartree): -437.806213
Enthalpy at 298.15 K (Hartree): -437.805269
Free energy at 298.15 K (Hartree): -437.843486
Heat capacity at 298.15 K (cal/mol K): 25.715
Atomization energy at 0 K (kcal/mol): -1579.478431049
Atomization energy at 298.15 K (kcal/mol): -1589.676707317
Atomization enthalpy at 298.15 K (kcal/mol): -1598.56662732
Atomization free energy at 298.15 K (kcal/mol): -1469.082655206