Molecule SMILES: C1C2CN=C3OCCC123
Rotational constants A, B, C (GHz): 3.09813, 1.79351, 1.31345
Dipole moment mu (Debye): 3.9676
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 978.892
Zero-point vibrational energy (Hartree): 0.151253
Internal energy at 0 K (Hartree): -401.956394
Internal energy at 298.15 K (Hartree): -401.949606
Enthalpy at 298.15 K (Hartree): -401.948662
Free energy at 298.15 K (Hartree): -401.987348
Heat capacity at 298.15 K (cal/mol K): 27.589
Atomization energy at 0 K (kcal/mol): -1806.029260337
Atomization energy at 298.15 K (kcal/mol): -1817.7680712001
Atomization enthalpy at 298.15 K (kcal/mol): -1827.843983213
Atomization free energy at 298.15 K (kcal/mol): -1682.575649713