Molecule SMILES: OCC1(NCC1=O)C#C
Rotational constants A, B, C (GHz): 1.97773, 1.50652, 1.22041
Dipole moment mu (Debye): 2.6592
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1103.0249
Zero-point vibrational energy (Hartree): 0.122032
Internal energy at 0 K (Hartree): -437.830469
Internal energy at 298.15 K (Hartree): -437.82136
Enthalpy at 298.15 K (Hartree): -437.820416
Free energy at 298.15 K (Hartree): -437.864734
Heat capacity at 298.15 K (cal/mol K): 33.031
Atomization energy at 0 K (kcal/mol): -1590.676956663
Atomization energy at 298.15 K (kcal/mol): -1599.18158614
Atomization enthalpy at 298.15 K (kcal/mol): -1608.071506143
Atomization free energy at 298.15 K (kcal/mol): -1482.415966438