Molecule SMILES: O=C1NCC11OCC=C1
Rotational constants A, B, C (GHz): 3.14617, 1.40026, 1.26982
Dipole moment mu (Debye): 3.5918
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1032.7058
Zero-point vibrational energy (Hartree): 0.124991
Internal energy at 0 K (Hartree): -437.90313
Internal energy at 298.15 K (Hartree): -437.895425
Enthalpy at 298.15 K (Hartree): -437.894481
Free energy at 298.15 K (Hartree): -437.935717
Heat capacity at 298.15 K (cal/mol K): 28.67
Atomization energy at 0 K (kcal/mol): -1636.272388112
Atomization energy at 298.15 K (kcal/mol): -1645.658040225
Atomization enthalpy at 298.15 K (kcal/mol): -1654.547960228
Atomization free energy at 298.15 K (kcal/mol): -1526.958437785