Molecule SMILES: CCC(C#C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.18493, 1.26221, 0.99335
Dipole moment mu (Debye): 0.9773
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1317.825
Zero-point vibrational energy (Hartree): 0.179526
Internal energy at 0 K (Hartree): -387.046487
Internal energy at 298.15 K (Hartree): -387.03629
Enthalpy at 298.15 K (Hartree): -387.035346
Free energy at 298.15 K (Hartree): -387.081368
Heat capacity at 298.15 K (cal/mol K): 38.517
Atomization energy at 0 K (kcal/mol): -2010.8249801041
Atomization energy at 298.15 K (kcal/mol): -2023.0908985271
Atomization enthalpy at 298.15 K (kcal/mol): -2034.945798555
Atomization free energy at 298.15 K (kcal/mol): -1870.0872615841