Molecule SMILES: C#CC1(CC1)C1OC1
Rotational constants A, B, C (GHz): 2.76789, 2.00555, 1.39784
Dipole moment mu (Debye): 1.976
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 918.8538
Zero-point vibrational energy (Hartree): 0.128748
Internal energy at 0 K (Hartree): -346.529656
Internal energy at 298.15 K (Hartree): -346.521831
Enthalpy at 298.15 K (Hartree): -346.520887
Free energy at 298.15 K (Hartree): -346.56182
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1591.042166901
Atomization energy at 298.15 K (kcal/mol): -1600.3531454431
Atomization enthalpy at 298.15 K (kcal/mol): -1609.243692955
Atomization free energy at 298.15 K (kcal/mol): -1484.4685483771