Molecule SMILES: CC1CCC1C(=O)C#C
Rotational constants A, B, C (GHz): 2.74004, 1.16628, 1.04457
Dipole moment mu (Debye): 2.8193
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1243.5836
Zero-point vibrational energy (Hartree): 0.157173
Internal energy at 0 K (Hartree): -385.862249
Internal energy at 298.15 K (Hartree): -385.852777
Enthalpy at 298.15 K (Hartree): -385.851832
Free energy at 298.15 K (Hartree): -385.897405
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -1895.5565968761
Atomization energy at 298.15 K (kcal/mol): -1906.5003538361
Atomization enthalpy at 298.15 K (kcal/mol): -1917.168634345
Atomization free energy at 298.15 K (kcal/mol): -1768.3624051031