Molecule SMILES: CC1(CC1CC=O)C#C
Rotational constants A, B, C (GHz): 3.85779, 0.79381, 0.74269
Dipole moment mu (Debye): 1.9618
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1548.5641
Zero-point vibrational energy (Hartree): 0.155358
Internal energy at 0 K (Hartree): -385.855556
Internal energy at 298.15 K (Hartree): -385.84546
Enthalpy at 298.15 K (Hartree): -385.844516
Free energy at 298.15 K (Hartree): -385.891487
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -1891.356679139
Atomization energy at 298.15 K (kcal/mol): -1901.9088704831
Atomization enthalpy at 298.15 K (kcal/mol): -1912.577778501
Atomization free energy at 298.15 K (kcal/mol): -1764.6488068411