Molecule SMILES: CC#CCC(O)C(C)C
Rotational constants A, B, C (GHz): 4.00973, 0.64071, 0.61424
Dipole moment mu (Debye): 1.254
Isotropic polarizability alpha (Bohr^3): 91.55
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1961.4016
Zero-point vibrational energy (Hartree): 0.201872
Internal energy at 0 K (Hartree): -388.275537
Internal energy at 298.15 K (Hartree): -388.263532
Enthalpy at 298.15 K (Hartree): -388.262587
Free energy at 298.15 K (Hartree): -388.314498
Heat capacity at 298.15 K (cal/mol K): 41.761
Atomization energy at 0 K (kcal/mol): -2154.21329664
Atomization energy at 298.15 K (kcal/mol): -2167.1217842791
Atomization enthalpy at 298.15 K (kcal/mol): -2180.162048808
Atomization free energy at 298.15 K (kcal/mol): -2002.6648530681