Molecule SMILES: COC1(CC1)CCC#C
Rotational constants A, B, C (GHz): 2.87614, 0.8969, 0.76866
Dipole moment mu (Debye): 1.2321
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1546.4446
Zero-point vibrational energy (Hartree): 0.179444
Internal energy at 0 K (Hartree): -387.034035
Internal energy at 298.15 K (Hartree): -387.023772
Enthalpy at 298.15 K (Hartree): -387.022828
Free energy at 298.15 K (Hartree): -387.069764
Heat capacity at 298.15 K (cal/mol K): 37.679
Atomization energy at 0 K (kcal/mol): -2003.0112380361
Atomization energy at 298.15 K (kcal/mol): -2015.2357408651
Atomization enthalpy at 298.15 K (kcal/mol): -2027.090640893
Atomization free energy at 298.15 K (kcal/mol): -1862.805647148