Molecule SMILES: OC1CC1CC(=O)C#C
Rotational constants A, B, C (GHz): 3.55266, 0.85664, 0.73328
Dipole moment mu (Debye): 2.2744
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1503.1857
Zero-point vibrational energy (Hartree): 0.132557
Internal energy at 0 K (Hartree): -421.781746
Internal energy at 298.15 K (Hartree): -421.772183
Enthalpy at 298.15 K (Hartree): -421.771239
Free energy at 298.15 K (Hartree): -421.817299
Heat capacity at 298.15 K (cal/mol K): 34.335
Atomization energy at 0 K (kcal/mol): -1708.7070070001
Atomization energy at 298.15 K (kcal/mol): -1717.8159276441
Atomization enthalpy at 298.15 K (kcal/mol): -1727.298843652
Atomization free energy at 298.15 K (kcal/mol): -1594.8768744