Molecule SMILES: OC1CC(C1)C(=O)C#C
Rotational constants A, B, C (GHz): 3.95853, 0.92847, 0.84126
Dipole moment mu (Debye): 3.72
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1359.8545
Zero-point vibrational energy (Hartree): 0.133655
Internal energy at 0 K (Hartree): -421.78798
Internal energy at 298.15 K (Hartree): -421.778869
Enthalpy at 298.15 K (Hartree): -421.777925
Free energy at 298.15 K (Hartree): -421.822739
Heat capacity at 298.15 K (cal/mol K): 33.261
Atomization energy at 0 K (kcal/mol): -1712.6188981061
Atomization energy at 298.15 K (kcal/mol): -1722.011452818
Atomization enthalpy at 298.15 K (kcal/mol): -1731.494368826
Atomization free energy at 298.15 K (kcal/mol): -1598.29052336