Molecule SMILES: CC#CC(=O)C1CN1
Rotational constants A, B, C (GHz): 5.67724, 0.96897, 0.88221
Dipole moment mu (Debye): 3.673
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1306.4351
Zero-point vibrational energy (Hartree): 0.117575
Internal energy at 0 K (Hartree): -362.628251
Internal energy at 298.15 K (Hartree): -362.619581
Enthalpy at 298.15 K (Hartree): -362.618636
Free energy at 298.15 K (Hartree): -362.664361
Heat capacity at 298.15 K (cal/mol K): 28.946
Atomization energy at 0 K (kcal/mol): -1504.307245412
Atomization energy at 298.15 K (kcal/mol): -1512.198798596
Atomization enthalpy at 298.15 K (kcal/mol): -1520.495722594
Atomization free energy at 298.15 K (kcal/mol): -1406.587151369