Molecule SMILES: COC(C)CC#CCO
Rotational constants A, B, C (GHz): 3.13309, 0.62384, 0.55756
Dipole moment mu (Debye): 1.9357
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 2037.934
Zero-point vibrational energy (Hartree): 0.178916
Internal energy at 0 K (Hartree): -424.183535
Internal energy at 298.15 K (Hartree): -424.172022
Enthalpy at 298.15 K (Hartree): -424.171077
Free energy at 298.15 K (Hartree): -424.222679
Heat capacity at 298.15 K (cal/mol K): 39.144
Atomization energy at 0 K (kcal/mol): -1960.1479807731
Atomization energy at 298.15 K (kcal/mol): -1971.5874698431
Atomization enthalpy at 298.15 K (kcal/mol): -1983.441742362
Atomization free energy at 298.15 K (kcal/mol): -1821.8293094481