Molecule SMILES: OC1(C#C)C2C3OC3C12
Rotational constants A, B, C (GHz): 4.27044, 1.31495, 1.17115
Dipole moment mu (Debye): 3.2492
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1027.9022
Zero-point vibrational energy (Hartree): 0.110209
Internal energy at 0 K (Hartree): -420.493594
Internal energy at 298.15 K (Hartree): -420.486181
Enthalpy at 298.15 K (Hartree): -420.485237
Free energy at 298.15 K (Hartree): -420.525056
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1528.231653546
Atomization energy at 298.15 K (kcal/mol): -1536.912613052
Atomization enthalpy at 298.15 K (kcal/mol): -1545.20953705
Atomization free energy at 298.15 K (kcal/mol): -1425.205343399