Molecule SMILES: CN1CC(O)(C#C)C1=O
Rotational constants A, B, C (GHz): 2.62009, 1.22096, 1.1789
Dipole moment mu (Debye): 2.5644
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1151.9709
Zero-point vibrational energy (Hartree): 0.121526
Internal energy at 0 K (Hartree): -437.861812
Internal energy at 298.15 K (Hartree): -437.852244
Enthalpy at 298.15 K (Hartree): -437.8513
Free energy at 298.15 K (Hartree): -437.896303
Heat capacity at 298.15 K (cal/mol K): 33.816
Atomization energy at 0 K (kcal/mol): -1610.34497125
Atomization energy at 298.15 K (kcal/mol): -1618.561574096
Atomization enthalpy at 298.15 K (kcal/mol): -1627.451494099
Atomization free energy at 298.15 K (kcal/mol): -1502.225798059