Molecule SMILES: CC(C=O)(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.10953, 1.44142, 1.28707
Dipole moment mu (Debye): 2.5184
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1115.7698
Zero-point vibrational energy (Hartree): 0.143544
Internal energy at 0 K (Hartree): -401.88428
Internal energy at 298.15 K (Hartree): -401.874544
Enthalpy at 298.15 K (Hartree): -401.873599
Free energy at 298.15 K (Hartree): -401.918999
Heat capacity at 298.15 K (cal/mol K): 35.397
Atomization energy at 0 K (kcal/mol): -1760.7770763111
Atomization energy at 298.15 K (kcal/mol): -1770.665990642
Atomization enthalpy at 298.15 K (kcal/mol): -1780.741275146
Atomization free energy at 298.15 K (kcal/mol): -1639.686037072