Molecule SMILES: CC#CC(CO)C1CN1
Rotational constants A, B, C (GHz): 2.38467, 0.93614, 0.70087
Dipole moment mu (Debye): 2.1941
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1629.3824
Zero-point vibrational energy (Hartree): 0.169842
Internal energy at 0 K (Hartree): -403.090615
Internal energy at 298.15 K (Hartree): -403.08023
Enthalpy at 298.15 K (Hartree): -403.079286
Free energy at 298.15 K (Hartree): -403.12771
Heat capacity at 298.15 K (cal/mol K): 36.418
Atomization energy at 0 K (kcal/mol): -1889.9115259121
Atomization energy at 298.15 K (kcal/mol): -1901.17029239
Atomization enthalpy at 298.15 K (kcal/mol): -1912.432196413
Atomization free energy at 298.15 K (kcal/mol): -1756.940486285