Molecule SMILES: OC(C#C)C(O)C1CC1
Rotational constants A, B, C (GHz): 3.10229, 0.93178, 0.92904
Dipole moment mu (Debye): 2.57
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1378.3991
Zero-point vibrational energy (Hartree): 0.156725
Internal energy at 0 K (Hartree): -422.967459
Internal energy at 298.15 K (Hartree): -422.957628
Enthalpy at 298.15 K (Hartree): -422.956684
Free energy at 298.15 K (Hartree): -423.002249
Heat capacity at 298.15 K (cal/mol K): 36.623
Atomization energy at 0 K (kcal/mol): -1824.9009660031
Atomization energy at 298.15 K (kcal/mol): -1835.618819723
Atomization enthalpy at 298.15 K (kcal/mol): -1846.287727741
Atomization free energy at 298.15 K (kcal/mol): -1697.2210822641