Molecule SMILES: CCCC#CC(O)CO
Rotational constants A, B, C (GHz): 4.55697, 0.50086, 0.4634
Dipole moment mu (Debye): 3.1209
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 2383.0246
Zero-point vibrational energy (Hartree): 0.180118
Internal energy at 0 K (Hartree): -424.198521
Internal energy at 298.15 K (Hartree): -424.187342
Enthalpy at 298.15 K (Hartree): -424.186398
Free energy at 298.15 K (Hartree): -424.237515
Heat capacity at 298.15 K (cal/mol K): 38.937
Atomization energy at 0 K (kcal/mol): -1969.5518306471
Atomization energy at 298.15 K (kcal/mol): -1981.2009077231
Atomization enthalpy at 298.15 K (kcal/mol): -1993.055807751
Atomization free energy at 298.15 K (kcal/mol): -1831.139032972