Molecule SMILES: OCC1NCC(=O)C=C1
Rotational constants A, B, C (GHz): 3.48769, 1.09129, 0.98232
Dipole moment mu (Debye): 3.5699
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1232.4584
Zero-point vibrational energy (Hartree): 0.149041
Internal energy at 0 K (Hartree): -439.09965
Internal energy at 298.15 K (Hartree): -439.091421
Enthalpy at 298.15 K (Hartree): -439.090476
Free energy at 298.15 K (Hartree): -439.132801
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1759.247836878
Atomization energy at 298.15 K (kcal/mol): -1770.0817797631
Atomization enthalpy at 298.15 K (kcal/mol): -1780.1570642671
Atomization free energy at 298.15 K (kcal/mol): -1636.916839855