Molecule SMILES: O=C1C=CNCC11CO1
Rotational constants A, B, C (GHz): 2.55936, 1.83377, 1.19971
Dipole moment mu (Debye): 5.623
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1005.6023
Zero-point vibrational energy (Hartree): 0.125752
Internal energy at 0 K (Hartree): -437.893696
Internal energy at 298.15 K (Hartree): -437.886145
Enthalpy at 298.15 K (Hartree): -437.885201
Free energy at 298.15 K (Hartree): -437.925721
Heat capacity at 298.15 K (cal/mol K): 28.979
Atomization energy at 0 K (kcal/mol): -1630.352468206
Atomization energy at 298.15 K (kcal/mol): -1639.8347567051
Atomization enthalpy at 298.15 K (kcal/mol): -1648.724676708
Atomization free energy at 298.15 K (kcal/mol): -1520.685857821