Molecule SMILES: CCC(CC)OCC#C
Rotational constants A, B, C (GHz): 1.78873, 1.08086, 0.72459
Dipole moment mu (Debye): 1.2235
Isotropic polarizability alpha (Bohr^3): 88.83
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1641.7397
Zero-point vibrational energy (Hartree): 0.201608
Internal energy at 0 K (Hartree): -388.253255
Internal energy at 298.15 K (Hartree): -388.241731
Enthalpy at 298.15 K (Hartree): -388.240786
Free energy at 298.15 K (Hartree): -388.291344
Heat capacity at 298.15 K (cal/mol K): 40.701
Atomization energy at 0 K (kcal/mol): -2140.2311411021
Atomization energy at 298.15 K (kcal/mol): -2153.4414605701
Atomization enthalpy at 298.15 K (kcal/mol): -2166.481725099
Atomization free energy at 298.15 K (kcal/mol): -1988.135509682