Molecule SMILES: CC(O)CC(C)CC#C
Rotational constants A, B, C (GHz): 2.92984, 0.76109, 0.69566
Dipole moment mu (Debye): 1.9357
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1739.2445
Zero-point vibrational energy (Hartree): 0.201946
Internal energy at 0 K (Hartree): -388.266604
Internal energy at 298.15 K (Hartree): -388.255241
Enthalpy at 298.15 K (Hartree): -388.254297
Free energy at 298.15 K (Hartree): -388.30381
Heat capacity at 298.15 K (cal/mol K): 41.531
Atomization energy at 0 K (kcal/mol): -2148.607758743
Atomization energy at 298.15 K (kcal/mol): -2161.91910716
Atomization enthalpy at 298.15 K (kcal/mol): -2174.959999198
Atomization free energy at 298.15 K (kcal/mol): -1995.958036876