Molecule SMILES: COC1(C)CC(C1)C#C
Rotational constants A, B, C (GHz): 3.77165, 0.97752, 0.92881
Dipole moment mu (Debye): 0.9549
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1356.594
Zero-point vibrational energy (Hartree): 0.179683
Internal energy at 0 K (Hartree): -387.041578
Internal energy at 298.15 K (Hartree): -387.031665
Enthalpy at 298.15 K (Hartree): -387.030721
Free energy at 298.15 K (Hartree): -387.076069
Heat capacity at 298.15 K (cal/mol K): 37.411
Atomization energy at 0 K (kcal/mol): -2007.7445384231
Atomization energy at 298.15 K (kcal/mol): -2020.1886694021
Atomization enthalpy at 298.15 K (kcal/mol): -2032.04356943
Atomization free energy at 298.15 K (kcal/mol): -1866.762091393