Molecule SMILES: CC(O)C1CCC1C#C
Rotational constants A, B, C (GHz): 2.14067, 1.33951, 0.98873
Dipole moment mu (Debye): 2.0267
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1292.0017
Zero-point vibrational energy (Hartree): 0.180418
Internal energy at 0 K (Hartree): -387.046549
Internal energy at 298.15 K (Hartree): -387.036585
Enthalpy at 298.15 K (Hartree): -387.035641
Free energy at 298.15 K (Hartree): -387.081352
Heat capacity at 298.15 K (cal/mol K): 37.389
Atomization energy at 0 K (kcal/mol): -2010.8638856621
Atomization energy at 298.15 K (kcal/mol): -2023.276013682
Atomization enthalpy at 298.15 K (kcal/mol): -2035.13091371
Atomization free energy at 298.15 K (kcal/mol): -1870.07722144