Molecule SMILES: CCC(CO)CC#CC
Rotational constants A, B, C (GHz): 3.20373, 0.73496, 0.63452
Dipole moment mu (Debye): 1.852
Isotropic polarizability alpha (Bohr^3): 91.63
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1859.1676
Zero-point vibrational energy (Hartree): 0.202948
Internal energy at 0 K (Hartree): -388.27296
Internal energy at 298.15 K (Hartree): -388.261247
Enthalpy at 298.15 K (Hartree): -388.260303
Free energy at 298.15 K (Hartree): -388.311649
Heat capacity at 298.15 K (cal/mol K): 40.65
Atomization energy at 0 K (kcal/mol): -2152.5962059471
Atomization energy at 298.15 K (kcal/mol): -2165.6879262141
Atomization enthalpy at 298.15 K (kcal/mol): -2178.728818252
Atomization free energy at 298.15 K (kcal/mol): -2000.877079927