Molecule SMILES: CCC1(CC1OC)C#C
Rotational constants A, B, C (GHz): 2.08855, 1.20233, 0.99137
Dipole moment mu (Debye): 0.773
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1349.2224
Zero-point vibrational energy (Hartree): 0.179082
Internal energy at 0 K (Hartree): -387.036847
Internal energy at 298.15 K (Hartree): -387.026356
Enthalpy at 298.15 K (Hartree): -387.025412
Free energy at 298.15 K (Hartree): -387.072264
Heat capacity at 298.15 K (cal/mol K): 38.361
Atomization energy at 0 K (kcal/mol): -2004.7757933441
Atomization energy at 298.15 K (kcal/mol): -2016.8572241211
Atomization enthalpy at 298.15 K (kcal/mol): -2028.712124149
Atomization free energy at 298.15 K (kcal/mol): -1864.3744196481