Molecule SMILES: N=C1CC(O1)C(=O)C#C
Rotational constants A, B, C (GHz): 4.37127, 0.98906, 0.88035
Dipole moment mu (Debye): 4.2416
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1264.9966
Zero-point vibrational energy (Hartree): 0.098773
Internal energy at 0 K (Hartree): -436.652532
Internal energy at 298.15 K (Hartree): -436.644109
Enthalpy at 298.15 K (Hartree): -436.643165
Free energy at 298.15 K (Hartree): -436.686821
Heat capacity at 298.15 K (cal/mol K): 29.87
Atomization energy at 0 K (kcal/mol): -1479.3625076441
Atomization energy at 298.15 K (kcal/mol): -1486.520502807
Atomization enthalpy at 298.15 K (kcal/mol): -1494.2244308
Atomization free energy at 298.15 K (kcal/mol): -1384.487539407