Molecule SMILES: CC(O)C#CCC1CO1
Rotational constants A, B, C (GHz): 4.7496, 0.56113, 0.53659
Dipole moment mu (Debye): 2.4092
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 2073.6723
Zero-point vibrational energy (Hartree): 0.156446
Internal energy at 0 K (Hartree): -422.970295
Internal energy at 298.15 K (Hartree): -422.959994
Enthalpy at 298.15 K (Hartree): -422.95905
Free energy at 298.15 K (Hartree): -423.008348
Heat capacity at 298.15 K (cal/mol K): 35.856
Atomization energy at 0 K (kcal/mol): -1826.6805815271
Atomization energy at 298.15 K (kcal/mol): -1837.1035060171
Atomization enthalpy at 298.15 K (kcal/mol): -1847.772414035
Atomization free energy at 298.15 K (kcal/mol): -1701.048259655