Molecule SMILES: CC1CC(C1)C(=O)C#C
Rotational constants A, B, C (GHz): 3.84029, 0.93437, 0.8368
Dipole moment mu (Debye): 2.6829
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1421.5443
Zero-point vibrational energy (Hartree): 0.157037
Internal energy at 0 K (Hartree): -385.863797
Internal energy at 298.15 K (Hartree): -385.854333
Enthalpy at 298.15 K (Hartree): -385.853389
Free energy at 298.15 K (Hartree): -385.898933
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -1896.527980808
Atomization energy at 298.15 K (kcal/mol): -1907.4767578401
Atomization enthalpy at 298.15 K (kcal/mol): -1918.145665858
Atomization free energy at 298.15 K (kcal/mol): -1769.3212388551