Molecule SMILES: OC1CC2(OC12)C#C
Rotational constants A, B, C (GHz): 6.32476, 1.36842, 1.25756
Dipole moment mu (Debye): 1.6968
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 937.7642
Zero-point vibrational energy (Hartree): 0.105386
Internal energy at 0 K (Hartree): -382.460625
Internal energy at 298.15 K (Hartree): -382.453386
Enthalpy at 298.15 K (Hartree): -382.452442
Free energy at 298.15 K (Hartree): -382.491939
Heat capacity at 298.15 K (cal/mol K): 27.687
Atomization energy at 0 K (kcal/mol): -1411.391360273
Atomization energy at 298.15 K (kcal/mol): -1419.292326092
Atomization enthalpy at 298.15 K (kcal/mol): -1426.996881594
Atomization free energy at 298.15 K (kcal/mol): -1317.3992971991