Molecule SMILES: OC1C2CCC12C#C
Rotational constants A, B, C (GHz): 3.51924, 1.7285, 1.43639
Dipole moment mu (Debye): 1.8572
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 906.6655
Zero-point vibrational energy (Hartree): 0.129568
Internal energy at 0 K (Hartree): -346.537451
Internal energy at 298.15 K (Hartree): -346.529789
Enthalpy at 298.15 K (Hartree): -346.528845
Free energy at 298.15 K (Hartree): -346.568962
Heat capacity at 298.15 K (cal/mol K): 29.56
Atomization energy at 0 K (kcal/mol): -1595.933599556
Atomization energy at 298.15 K (kcal/mol): -1605.3468620651
Atomization enthalpy at 298.15 K (kcal/mol): -1614.237409577
Atomization free energy at 298.15 K (kcal/mol): -1488.950217655