Molecule SMILES: CC(O)(C#C)C1CCO1
Rotational constants A, B, C (GHz): 2.22713, 1.42789, 1.24907
Dipole moment mu (Debye): 2.1217
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1130.3744
Zero-point vibrational energy (Hartree): 0.156164
Internal energy at 0 K (Hartree): -422.968865
Internal energy at 298.15 K (Hartree): -422.959094
Enthalpy at 298.15 K (Hartree): -422.95815
Free energy at 298.15 K (Hartree): -423.003322
Heat capacity at 298.15 K (cal/mol K): 36.098
Atomization energy at 0 K (kcal/mol): -1825.7832436571
Atomization energy at 298.15 K (kcal/mol): -1836.5387479171
Atomization enthalpy at 298.15 K (kcal/mol): -1847.207655935
Atomization free energy at 298.15 K (kcal/mol): -1697.8943994211