Molecule SMILES: C#CCOCCC1CO1
Rotational constants A, B, C (GHz): 8.19716, 0.5059, 0.49537
Dipole moment mu (Debye): 1.2212
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 2159.0903
Zero-point vibrational energy (Hartree): 0.15593
Internal energy at 0 K (Hartree): -422.949747
Internal energy at 298.15 K (Hartree): -422.939702
Enthalpy at 298.15 K (Hartree): -422.938758
Free energy at 298.15 K (Hartree): -422.98635
Heat capacity at 298.15 K (cal/mol K): 34.816
Atomization energy at 0 K (kcal/mol): -1813.7865265951
Atomization energy at 298.15 K (kcal/mol): -1824.370093389
Atomization enthalpy at 298.15 K (kcal/mol): -1835.039001407
Atomization free energy at 298.15 K (kcal/mol): -1687.244316673