Molecule SMILES: CC#CC(=O)CN1CC1
Rotational constants A, B, C (GHz): 2.27939, 0.98456, 0.74914
Dipole moment mu (Debye): 2.9568
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1556.5368
Zero-point vibrational energy (Hartree): 0.144654
Internal energy at 0 K (Hartree): -401.901328
Internal energy at 298.15 K (Hartree): -401.891145
Enthalpy at 298.15 K (Hartree): -401.890201
Free energy at 298.15 K (Hartree): -401.941545
Heat capacity at 298.15 K (cal/mol K): 34.074
Atomization energy at 0 K (kcal/mol): -1771.474849743
Atomization energy at 298.15 K (kcal/mol): -1781.083267551
Atomization enthalpy at 298.15 K (kcal/mol): -1791.159179564
Atomization free energy at 298.15 K (kcal/mol): -1653.8338549861