Molecule SMILES: CC1CN(CC#C)C1=O
Rotational constants A, B, C (GHz): 2.7523, 1.07293, 0.92618
Dipole moment mu (Debye): 3.2937
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1330.6748
Zero-point vibrational energy (Hartree): 0.145981
Internal energy at 0 K (Hartree): -401.937482
Internal energy at 298.15 K (Hartree): -401.927969
Enthalpy at 298.15 K (Hartree): -401.927025
Free energy at 298.15 K (Hartree): -401.972795
Heat capacity at 298.15 K (cal/mol K): 33.794
Atomization energy at 0 K (kcal/mol): -1794.161810129
Atomization energy at 298.15 K (kcal/mol): -1804.1906589671
Atomization enthalpy at 298.15 K (kcal/mol): -1814.26657098
Atomization free energy at 298.15 K (kcal/mol): -1673.4435112361