Molecule SMILES: C#CC1CCOC2CC12
Rotational constants A, B, C (GHz): 3.03844, 1.3557, 1.05233
Dipole moment mu (Debye): 0.9666
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1155.0329
Zero-point vibrational energy (Hartree): 0.159976
Internal energy at 0 K (Hartree): -385.842976
Internal energy at 298.15 K (Hartree): -385.834892
Enthalpy at 298.15 K (Hartree): -385.833948
Free energy at 298.15 K (Hartree): -385.875516
Heat capacity at 298.15 K (cal/mol K): 31.949
Atomization energy at 0 K (kcal/mol): -1883.4626159191
Atomization energy at 298.15 K (kcal/mol): -1895.2773553711
Atomization enthalpy at 298.15 K (kcal/mol): -1905.946263389
Atomization free energy at 298.15 K (kcal/mol): -1754.6268606021