Molecule SMILES: CC1COC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.38202, 1.41303, 1.17348
Dipole moment mu (Debye): 1.9693
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1124.9128
Zero-point vibrational energy (Hartree): 0.134091
Internal energy at 0 K (Hartree): -421.810303
Internal energy at 298.15 K (Hartree): -421.801454
Enthalpy at 298.15 K (Hartree): -421.80051
Free energy at 298.15 K (Hartree): -421.844273
Heat capacity at 298.15 K (cal/mol K): 32.471
Atomization energy at 0 K (kcal/mol): -1726.626781513
Atomization energy at 298.15 K (kcal/mol): -1736.183743583
Atomization enthalpy at 298.15 K (kcal/mol): -1745.666659591
Atomization free energy at 298.15 K (kcal/mol): -1611.803302166