Molecule SMILES: CC(=O)C(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.20002, 1.36795, 1.0956
Dipole moment mu (Debye): 3.2741
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1188.8425
Zero-point vibrational energy (Hartree): 0.144083
Internal energy at 0 K (Hartree): -401.89169
Internal energy at 298.15 K (Hartree): -401.881928
Enthalpy at 298.15 K (Hartree): -401.880983
Free energy at 298.15 K (Hartree): -401.926982
Heat capacity at 298.15 K (cal/mol K): 35.01
Atomization energy at 0 K (kcal/mol): -1765.426918001
Atomization energy at 298.15 K (kcal/mol): -1775.299517098
Atomization enthalpy at 298.15 K (kcal/mol): -1785.374801602
Atomization free energy at 298.15 K (kcal/mol): -1644.695441419