Molecule SMILES: CCC1C(OC1=O)C#C
Rotational constants A, B, C (GHz): 2.58729, 1.16522, 0.88702
Dipole moment mu (Debye): 3.894
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1318.2379
Zero-point vibrational energy (Hartree): 0.13391
Internal energy at 0 K (Hartree): -421.821655
Internal energy at 298.15 K (Hartree): -421.812541
Enthalpy at 298.15 K (Hartree): -421.811597
Free energy at 298.15 K (Hartree): -421.85603
Heat capacity at 298.15 K (cal/mol K): 32.831
Atomization energy at 0 K (kcal/mol): -1733.7502636811
Atomization energy at 298.15 K (kcal/mol): -1743.140935866
Atomization enthalpy at 298.15 K (kcal/mol): -1752.6238518741
Atomization free energy at 298.15 K (kcal/mol): -1619.180925479