Molecule SMILES: OC(CC#C)C1CC1
Rotational constants A, B, C (GHz): 5.87085, 1.04621, 0.98109
Dipole moment mu (Debye): 1.5571
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1211.4287
Zero-point vibrational energy (Hartree): 0.151607
Internal energy at 0 K (Hartree): -347.752571
Internal energy at 298.15 K (Hartree): -347.743634
Enthalpy at 298.15 K (Hartree): -347.742689
Free energy at 298.15 K (Hartree): -347.786285
Heat capacity at 298.15 K (cal/mol K): 32.864
Atomization energy at 0 K (kcal/mol): -1730.580715722
Atomization energy at 298.15 K (kcal/mol): -1740.9710097441
Atomization enthalpy at 298.15 K (kcal/mol): -1751.046921757
Atomization free energy at 298.15 K (kcal/mol): -1611.6087743761