Molecule SMILES: CC#CC(=O)C1(C)CN1
Rotational constants A, B, C (GHz): 3.35261, 0.93347, 0.78877
Dipole moment mu (Debye): 3.8159
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1483.7969
Zero-point vibrational energy (Hartree): 0.145185
Internal energy at 0 K (Hartree): -401.922119
Internal energy at 298.15 K (Hartree): -401.91201
Enthalpy at 298.15 K (Hartree): -401.911066
Free energy at 298.15 K (Hartree): -401.959094
Heat capacity at 298.15 K (cal/mol K): 34.953
Atomization energy at 0 K (kcal/mol): -1784.5213893621
Atomization energy at 298.15 K (kcal/mol): -1794.176242836
Atomization enthalpy at 298.15 K (kcal/mol): -1804.252154849
Atomization free energy at 298.15 K (kcal/mol): -1664.846010427