Molecule SMILES: CC#CC(O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.56024, 0.95024, 0.83403
Dipole moment mu (Debye): 1.9502
Isotropic polarizability alpha (Bohr^3): 90.53
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1550.2232
Zero-point vibrational energy (Hartree): 0.201171
Internal energy at 0 K (Hartree): -388.276996
Internal energy at 298.15 K (Hartree): -388.265033
Enthalpy at 298.15 K (Hartree): -388.264088
Free energy at 298.15 K (Hartree): -388.315153
Heat capacity at 298.15 K (cal/mol K): 42.772
Atomization energy at 0 K (kcal/mol): -2155.128832271
Atomization energy at 298.15 K (kcal/mol): -2168.0636752881
Atomization enthalpy at 298.15 K (kcal/mol): -2181.103939817
Atomization free energy at 298.15 K (kcal/mol): -2003.0758714631