Molecule SMILES: CC1(C)OC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.74488, 1.24659, 1.11973
Dipole moment mu (Debye): 1.1097
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1169.9992
Zero-point vibrational energy (Hartree): 0.131406
Internal energy at 0 K (Hartree): -421.795489
Internal energy at 298.15 K (Hartree): -421.785876
Enthalpy at 298.15 K (Hartree): -421.784932
Free energy at 298.15 K (Hartree): -421.830052
Heat capacity at 298.15 K (cal/mol K): 34.801
Atomization energy at 0 K (kcal/mol): -1717.330863187
Atomization energy at 298.15 K (kcal/mol): -1726.408408381
Atomization enthalpy at 298.15 K (kcal/mol): -1735.891324389
Atomization free energy at 298.15 K (kcal/mol): -1602.8794966771