Molecule SMILES: OCC1C(C#C)N1C=O
Rotational constants A, B, C (GHz): 1.82425, 1.75945, 1.37298
Dipole moment mu (Debye): 3.9264
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1033.7149
Zero-point vibrational energy (Hartree): 0.12201
Internal energy at 0 K (Hartree): -437.831428
Internal energy at 298.15 K (Hartree): -437.822459
Enthalpy at 298.15 K (Hartree): -437.821515
Free energy at 298.15 K (Hartree): -437.865143
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1591.2787377941
Atomization energy at 298.15 K (kcal/mol): -1599.871218531
Atomization enthalpy at 298.15 K (kcal/mol): -1608.761138534
Atomization free energy at 298.15 K (kcal/mol): -1482.6726176191