Molecule SMILES: CC1(CO)OC1(C)C#C
Rotational constants A, B, C (GHz): 2.29483, 1.37477, 0.99532
Dipole moment mu (Debye): 1.8578
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1239.7008
Zero-point vibrational energy (Hartree): 0.154779
Internal energy at 0 K (Hartree): -422.975936
Internal energy at 298.15 K (Hartree): -422.965587
Enthalpy at 298.15 K (Hartree): -422.964643
Free energy at 298.15 K (Hartree): -423.01087
Heat capacity at 298.15 K (cal/mol K): 38.045
Atomization energy at 0 K (kcal/mol): -1830.220359796
Atomization energy at 298.15 K (kcal/mol): -1840.6131638541
Atomization enthalpy at 298.15 K (kcal/mol): -1851.2820718721
Atomization free energy at 298.15 K (kcal/mol): -1702.630837353