Molecule SMILES: OC1C2CC2CC1C#C
Rotational constants A, B, C (GHz): 3.27378, 1.33313, 1.10773
Dipole moment mu (Debye): 1.2609
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1129.1046
Zero-point vibrational energy (Hartree): 0.159754
Internal energy at 0 K (Hartree): -385.851428
Internal energy at 298.15 K (Hartree): -385.843196
Enthalpy at 298.15 K (Hartree): -385.842251
Free energy at 298.15 K (Hartree): -385.884004
Heat capacity at 298.15 K (cal/mol K): 32.814
Atomization energy at 0 K (kcal/mol): -1888.766321987
Atomization energy at 298.15 K (kcal/mol): -1900.4881901071
Atomization enthalpy at 298.15 K (kcal/mol): -1911.156470616
Atomization free energy at 298.15 K (kcal/mol): -1759.9531569941