Molecule SMILES: CC(O)C(C)(C)CC#C
Rotational constants A, B, C (GHz): 2.87317, 1.00689, 0.91043
Dipole moment mu (Debye): 1.6063
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1409.2658
Zero-point vibrational energy (Hartree): 0.201462
Internal energy at 0 K (Hartree): -388.266201
Internal energy at 298.15 K (Hartree): -388.254942
Enthalpy at 298.15 K (Hartree): -388.253998
Free energy at 298.15 K (Hartree): -388.301696
Heat capacity at 298.15 K (cal/mol K): 42.575
Atomization energy at 0 K (kcal/mol): -2148.3548726161
Atomization energy at 298.15 K (kcal/mol): -2161.7314819691
Atomization enthalpy at 298.15 K (kcal/mol): -2174.772374007
Atomization free energy at 298.15 K (kcal/mol): -1994.63148285