Molecule SMILES: CC(=O)C(C#C)C1CO1
Rotational constants A, B, C (GHz): 1.92659, 1.59773, 1.11589
Dipole moment mu (Debye): 1.9403
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1150.9681
Zero-point vibrational energy (Hartree): 0.131997
Internal energy at 0 K (Hartree): -421.780963
Internal energy at 298.15 K (Hartree): -421.771306
Enthalpy at 298.15 K (Hartree): -421.770362
Free energy at 298.15 K (Hartree): -421.816117
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -1708.2156674531
Atomization energy at 298.15 K (kcal/mol): -1717.265602251
Atomization enthalpy at 298.15 K (kcal/mol): -1726.748518259
Atomization free energy at 298.15 K (kcal/mol): -1594.135158762