Molecule SMILES: C1CC1C(=O)C#CCO
Rotational constants A, B, C (GHz): 4.10744, 0.65544, 0.59345
Dipole moment mu (Debye): 2.9759
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1854.4725
Zero-point vibrational energy (Hartree): 0.133716
Internal energy at 0 K (Hartree): -421.790409
Internal energy at 298.15 K (Hartree): -421.780626
Enthalpy at 298.15 K (Hartree): -421.779682
Free energy at 298.15 K (Hartree): -421.826921
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1714.1431174671
Atomization energy at 298.15 K (kcal/mol): -1723.113986131
Atomization enthalpy at 298.15 K (kcal/mol): -1732.596902139
Atomization free energy at 298.15 K (kcal/mol): -1600.914765998