Molecule SMILES: NC1CC(OC1=O)C#C
Rotational constants A, B, C (GHz): 2.87984, 1.26054, 1.04594
Dipole moment mu (Debye): 3.0572
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1156.7307
Zero-point vibrational energy (Hartree): 0.12431
Internal energy at 0 K (Hartree): -437.885137
Internal energy at 298.15 K (Hartree): -437.876635
Enthalpy at 298.15 K (Hartree): -437.87569
Free energy at 298.15 K (Hartree): -437.918553
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1624.981618675
Atomization energy at 298.15 K (kcal/mol): -1633.867146115
Atomization enthalpy at 298.15 K (kcal/mol): -1642.7564386091
Atomization free energy at 298.15 K (kcal/mol): -1516.187873309