Molecule SMILES: CCC1(CC2OC12)C#C
Rotational constants A, B, C (GHz): 2.30115, 1.50479, 1.13536
Dipole moment mu (Debye): 1.2697
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1149.2431
Zero-point vibrational energy (Hartree): 0.156994
Internal energy at 0 K (Hartree): -385.818898
Internal energy at 298.15 K (Hartree): -385.809952
Enthalpy at 298.15 K (Hartree): -385.809008
Free energy at 298.15 K (Hartree): -385.852259
Heat capacity at 298.15 K (cal/mol K): 34.277
Atomization energy at 0 K (kcal/mol): -1868.353454217
Atomization energy at 298.15 K (kcal/mol): -1879.6272809111
Atomization enthalpy at 298.15 K (kcal/mol): -1890.296188929
Atomization free energy at 298.15 K (kcal/mol): -1740.0328837891