Molecule SMILES: CCC1(CC(=O)C1)C#C
Rotational constants A, B, C (GHz): 2.46002, 1.21302, 0.97058
Dipole moment mu (Debye): 2.4362
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1275.9757
Zero-point vibrational energy (Hartree): 0.155821
Internal energy at 0 K (Hartree): -385.870979
Internal energy at 298.15 K (Hartree): -385.861446
Enthalpy at 298.15 K (Hartree): -385.860502
Free energy at 298.15 K (Hartree): -385.905564
Heat capacity at 298.15 K (cal/mol K): 35.793
Atomization energy at 0 K (kcal/mol): -1901.034750446
Atomization energy at 298.15 K (kcal/mol): -1911.9402293571
Atomization enthalpy at 298.15 K (kcal/mol): -1922.609137375
Atomization free energy at 298.15 K (kcal/mol): -1773.4822510341