Molecule SMILES: CC#CC(=O)C1CN1C
Rotational constants A, B, C (GHz): 3.92949, 0.76667, 0.73953
Dipole moment mu (Debye): 2.6901
Isotropic polarizability alpha (Bohr^3): 87.73
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1630.5283
Zero-point vibrational energy (Hartree): 0.144828
Internal energy at 0 K (Hartree): -401.906773
Internal energy at 298.15 K (Hartree): -401.896657
Enthalpy at 298.15 K (Hartree): -401.895712
Free energy at 298.15 K (Hartree): -401.944769
Heat capacity at 298.15 K (cal/mol K): 34.62
Atomization energy at 0 K (kcal/mol): -1774.8916362481
Atomization energy at 298.15 K (kcal/mol): -1784.542097159
Atomization enthalpy at 298.15 K (kcal/mol): -1794.617381663
Atomization free energy at 298.15 K (kcal/mol): -1655.856944002