Molecule SMILES: COC(CCCO)C#C
Rotational constants A, B, C (GHz): 2.99112, 0.69821, 0.58532
Dipole moment mu (Debye): 1.1717
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1888.9275
Zero-point vibrational energy (Hartree): 0.178706
Internal energy at 0 K (Hartree): -424.173672
Internal energy at 298.15 K (Hartree): -424.16241
Enthalpy at 298.15 K (Hartree): -424.161466
Free energy at 298.15 K (Hartree): -424.211046
Heat capacity at 298.15 K (cal/mol K): 39.154
Atomization energy at 0 K (kcal/mol): -1953.9588595061
Atomization energy at 298.15 K (kcal/mol): -1965.5558533351
Atomization enthalpy at 298.15 K (kcal/mol): -1977.410753363
Atomization free energy at 298.15 K (kcal/mol): -1814.5294972511