Molecule SMILES: OC(CC1CC1)C#C
Rotational constants A, B, C (GHz): 5.10045, 1.05365, 0.93289
Dipole moment mu (Debye): 1.2164
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1246.2571
Zero-point vibrational energy (Hartree): 0.15165
Internal energy at 0 K (Hartree): -347.749166
Internal energy at 298.15 K (Hartree): -347.740205
Enthalpy at 298.15 K (Hartree): -347.739261
Free energy at 298.15 K (Hartree): -347.783155
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1728.444047577
Atomization energy at 298.15 K (kcal/mol): -1738.8192813831
Atomization enthalpy at 298.15 K (kcal/mol): -1748.895820905
Atomization free energy at 298.15 K (kcal/mol): -1609.644671206