Molecule SMILES: CCC1(OC1(C)C)C#C
Rotational constants A, B, C (GHz): 2.08237, 1.48839, 1.00778
Dipole moment mu (Debye): 1.7132
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1278.5039
Zero-point vibrational energy (Hartree): 0.177803
Internal energy at 0 K (Hartree): -387.054462
Internal energy at 298.15 K (Hartree): -387.043721
Enthalpy at 298.15 K (Hartree): -387.042777
Free energy at 298.15 K (Hartree): -387.089822
Heat capacity at 298.15 K (cal/mol K): 39.621
Atomization energy at 0 K (kcal/mol): -2015.8293643791
Atomization energy at 298.15 K (kcal/mol): -2027.753917906
Atomization enthalpy at 298.15 K (kcal/mol): -2039.608817934
Atomization free energy at 298.15 K (kcal/mol): -1875.39222267