Molecule SMILES: CCC(O)C#CC1CN1
Rotational constants A, B, C (GHz): 4.94637, 0.58306, 0.54679
Dipole moment mu (Debye): 1.3677
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 2056.7498
Zero-point vibrational energy (Hartree): 0.16951
Internal energy at 0 K (Hartree): -403.090644
Internal energy at 298.15 K (Hartree): -403.080251
Enthalpy at 298.15 K (Hartree): -403.079306
Free energy at 298.15 K (Hartree): -403.127769
Heat capacity at 298.15 K (cal/mol K): 36.603
Atomization energy at 0 K (kcal/mol): -1889.9297236731
Atomization energy at 298.15 K (kcal/mol): -1901.183470079
Atomization enthalpy at 298.15 K (kcal/mol): -1912.444746593
Atomization free energy at 298.15 K (kcal/mol): -1756.977509316