Molecule SMILES: CC(=O)C#CCN1CC1
Rotational constants A, B, C (GHz): 3.82701, 0.74563, 0.66144
Dipole moment mu (Debye): 2.3125
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1700.7608
Zero-point vibrational energy (Hartree): 0.145029
Internal energy at 0 K (Hartree): -401.902018
Internal energy at 298.15 K (Hartree): -401.892122
Enthalpy at 298.15 K (Hartree): -401.891178
Free energy at 298.15 K (Hartree): -401.939089
Heat capacity at 298.15 K (cal/mol K): 34.007
Atomization energy at 0 K (kcal/mol): -1771.9078309531
Atomization energy at 298.15 K (kcal/mol): -1781.696343844
Atomization enthalpy at 298.15 K (kcal/mol): -1791.772255857
Atomization free energy at 298.15 K (kcal/mol): -1652.2926928821