Molecule SMILES: OC1CC11COC1C#C
Rotational constants A, B, C (GHz): 2.39743, 1.36504, 1.10323
Dipole moment mu (Debye): 3.1235
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1149.3969
Zero-point vibrational energy (Hartree): 0.133481
Internal energy at 0 K (Hartree): -421.739355
Internal energy at 298.15 K (Hartree): -421.730512
Enthalpy at 298.15 K (Hartree): -421.729568
Free energy at 298.15 K (Hartree): -421.773099
Heat capacity at 298.15 K (cal/mol K): 32.917
Atomization energy at 0 K (kcal/mol): -1682.106272981
Atomization energy at 298.15 K (kcal/mol): -1691.667000105
Atomization enthalpy at 298.15 K (kcal/mol): -1701.149916113
Atomization free energy at 298.15 K (kcal/mol): -1567.1409766001