Molecule SMILES: CCCC1CC1(O)C#C
Rotational constants A, B, C (GHz): 4.04171, 0.73108, 0.70058
Dipole moment mu (Debye): 1.0657
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1711.6529
Zero-point vibrational energy (Hartree): 0.179196
Internal energy at 0 K (Hartree): -387.045261
Internal energy at 298.15 K (Hartree): -387.034767
Enthalpy at 298.15 K (Hartree): -387.033823
Free energy at 298.15 K (Hartree): -387.08097
Heat capacity at 298.15 K (cal/mol K): 38.76
Atomization energy at 0 K (kcal/mol): -2010.05565407
Atomization energy at 298.15 K (kcal/mol): -2022.1352023201
Atomization enthalpy at 298.15 K (kcal/mol): -2033.990102348
Atomization free energy at 298.15 K (kcal/mol): -1869.8375130021